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- Sat Apr 20 '24 5:20pm command line for firefly820 with openmpi-1.6.x makhyoun (2377)
- Thu May 27 '21 0:39am HESSIAN CALCULATION
Lucas (6271)
- Tue Jan 26 '21 5:59pm Firefly is on Twitter! FF admin (5084)
- Fri Jan 8 '21 4:31am Fatal error in DOVESHIFTX, error code = -1 Alexandra Freidzon (2834)
- Sun Aug 16 '20 4:32pm Question on TDDFT/PCM Fumihito Mohri (2505)
- Thu Aug 13 '20 12:27pm MCSCF does not recognize convergence, continues to iterate Bernhard Dick (1550)
- Wed Aug 12 '20 7:46pm Issues with running Firefly on Intel Cannonlake, Goldmont Plus or AMD Ryzen 3000 "Zen 2" processors. FF admin (2287)
- Fri Feb 28 '20 1:57pm My condolences to Alex's family and the Firefly team Michael D. Bartberger (3162)
- Mon Nov 18 '19 12:15pm Unreasonable energies in XMC-QDPT2 Bernhard Dick (2764)
- Fri Sep 13 '19 9:32am Difference between RUNTYP=GRADIENT and RUNTYP=NUMGRAD GrEv (2499)
- Sun Jun 16 '19 7:36am Is this forum dying? David Shobe (2757)
- Fri Jun 7 '19 1:55pm Calculation of zero-field splitting Bernhard Dick (2237)
- Wed Apr 10 '19 12:49pm Is it possible to drop out some configurations (determinants) in MCSCF calculation? GrEv (1845)
- Sat Mar 9 '19 4:52pm TOO MANY ITERATIONS IN CPKS Andrey Degtyarev (1850)
- Mon Feb 11 '19 4:18am IRC example? David Shobe (1189)
- Thu Jan 17 '19 4:12am What would you like to see in upcoming versions of Firefly? David Shobe (1072)
- Mon Nov 26 '18 8:27am Polarizability calculations... Siddheshwar Chopra (1068)
- Wed Nov 21 '18 1:54pm Signal 7 for intelMPI version Andrey Degtyarev (724) {1}
- Mon Sep 24 '18 6:23am Converting firefly output file to .molden of .fch... Siddheshwar Chopra (1252)
- Mon Jul 30 '18 7:30am size consistency David Shobe (1344)
- Wed Jul 25 '18 1:15am Spin-orbit couplings only between states of consecutive CI calculations? Bernhard Dick (979)
- Sat Jul 14 '18 3:05pm , Error about RSURFACE:GRADIENT OUT OF RANGE Fumihito Mohri (993)
- Wed Jun 20 '18 11:13am Error: Unable to create the output file, Siddheshwar Chopra (1002)
- Tue Jun 19 '18 2:59pm Error: HYDU_create_process Siddheshwar Chopra (1079)
- Tue Jun 19 '18 12:47pm Estimating MAX size of swap files Ivan (760)
- Mon Jun 4 '18 1:45pm Example of $CUBE input for electron density difference between chosen states Michal Krompiec (840)
- Tue May 29 '18 12:03pm C-type auxiliary basis sets for Dunning's basis sets? Michal Krompiec (820)
- Fri May 18 '18 10:15pm Problem fixing torsional angle in during geometry optimization with SA-CASSCF Rami (588)
- Fri May 11 '18 11:59am The best electrostatics? Alexey Nikitin (917)
- Wed Mar 28 '18 10:16pm To Firefly users: pending questions on Firefly forum will be answered soon. Alex Granovsky (1129)
- Wed Mar 28 '18 5:38pm Firefly and OpenMPI 2.1 Bernhard Dick (925)
- Sun Mar 25 '18 4:55pm ERROR: NEGATIVE OVERALL NUMBER OF ELECTRONS!-BSSE Siddheshwar Chopra (909)
- Thu Mar 15 '18 2:16pm state-averaged restricted active space SCF Michal Krompiec (718)
- Tue Mar 13 '18 6:33am Error: Memory could not be written. Siddheshwar Chopra (1152)
- Thu Mar 1 '18 10:49am COSMO radii Alexey Nikitin (1090)
- Sat Feb 24 '18 6:23pm TDDFT Dr Parvin (1147)
- Wed Feb 21 '18 10:41pm Getting ROHF lower-spin (two-determinant) wavefunction with MCSCF GrEv (1029)
- Fri Feb 9 '18 9:46pm Option IJORBS GrEv (974)
- Fri Feb 9 '18 10:29am Very high memory requirement for BSSE calculations. Siddheshwar Chopra (1000)
- Mon Feb 5 '18 4:33pm Printing J and K matrix elements GrEv (984)
- Sun Feb 4 '18 11:56pm Firefly inserts blank lines David Shobe (930)
- Sat Feb 3 '18 2:14am SCF unstable from beginning in ma-def2-TZVP basis. Ian Dunn (1170)
- Thu Feb 1 '18 6:11am front end for Firefly?, David Shobe (853)
- Wed Jan 31 '18 10:17pm SCF does not converge, oscillates wildly from beginning. Ian Dunn (934)
- Tue Jan 30 '18 7:51pm Parallel Firefly with many processors. Ian Dunn (1052)
- Mon Jan 29 '18 0:17am ma-def2 basis set Ian Dunn (1057)
- Mon Jan 29 '18 0:15am Using external basis sets Ian Dunn (660)
- Wed Jan 24 '18 11:37pm How do I get a better initial guess (SnI3)? David Shobe (897)
- Wed Jan 24 '18 6:53pm Problem running XMCQDPT2 calculation with large (16e,16o) active space Martial Boggio-Pasqua (761)
- Fri Jan 19 '18 3:44pm Relaxed scan along bending mode across linear structure Bernhard Dick (779)
- Sat Dec 30 '17 7:16am Diffcult convergence of CI optimization Panwang Zhou (998)
- Mon Dec 25 '17 5:21pm How to repeat a vibrational analysis without repeating the SCF? Bernhard Dick (899)
- Sat Dec 23 '17 2:48pm DFT-Optimization of excited triplet state with specific symmetry Bernhard Dick (954)
- Sat Dec 23 '17 2:40pm static polarizability of an electronically excited state Bernhard Dick (840)
- Mon Dec 4 '17 6:21am Puzzled results from MCSCF geometry optimization Panwang Zhou (971)
- Mon Oct 16 '17 1:03pm Memory requirements increase with mwords Dawid (862)
- Tue Oct 10 '17 10:25pm We are back online! Alex Granovsky (954)
- Thu Sep 28 '17 2:43pm which torsions must be removed in RSURFACE? Bernhard Dick (922)
- Tue Sep 12 '17 2:43pm Errors in calculating large molecules Andrey Degtyarev (985)
- Fri Sep 8 '17 1:51am How should one use Firefly with IntelMPI? (SOLVED) olgerdovich (748)
- Fri Sep 1 '17 6:01pm On the level at which properties in (X)MCQDPT2 calculations are computed GrEv (894)
- Fri Sep 1 '17 5:39pm On MKLNP and NP options in FF GrEv (914)
- Thu Aug 31 '17 10:25pm icharg command not read Chauvin (872)
- Thu Aug 24 '17 9:39am "Unable to generate DLC" error while using "IFRZAT" Siddheshwar Chopra (818)
- Tue Aug 22 '17 3:12pm cmd launching FF through MS-MPI never exits Maurizio Ciofalo (857)
- Thu Jul 27 '17 10:52pm Converging issue on Calculating an Sb containing Ni Complex Samuel (792)
- Wed Jul 26 '17 8:51am Has anybody checked for spin contamination while using UHF? Siddheshwar Chopra (787)
- Thu Jul 13 '17 1:40am Firefly / AIMALL compatibility? David Shobe (864)
- Fri Jul 7 '17 12:43pm XMCQDPT with RI Michal Krompiec (813)
- Fri Jul 7 '17 12:19pm Is it possible to compute Photoelectron spectra? Siddheshwar Chopra (940)
- Thu Jul 6 '17 8:58am Computation of hydrogen adsorption is becoming too slow. Siddheshwar Chopra (851)
- Tue Jul 4 '17 6:15pm RSURFACE: MCSCF optimization followed by PT2? Bernhard Dick (754)
- Wed Jun 21 '17 1:08pm Use of a particular point group in the calculation GrEv (676)
- Tue Jun 20 '17 8:56pm LARGE difference (0.03 Hartree) in SCF energy for the same geometry in D3 and C2 symmetry GrEv (579)
- Thu Jun 15 '17 11:04pm Is this spin-orbit calc on SnH legit? David Shobe (862)
- Sat Jun 10 '17 1:57pm XMCQDPT2 ground- and excited-state dipole moments Dawid (737)
- Fri Jun 9 '17 6:30pm no spin-orbit splitting in Sn triplet 5s2 5p2? David Shobe (849)
- Thu Jun 8 '17 1:44pm guess=moread apparently not working well with ecp=read Pedro Silva (874)
- Wed Jun 7 '17 3:59pm Optimize the DA-complexe geometry using PCM Khimich (850)
- Tue Jun 6 '17 0:36am $TRANST group documentation? David Shobe (923)
- Mon Jun 5 '17 2:45pm CASSCF stalls for big job on 24 processors Dawid (929)
- Mon Jun 5 '17 1:44am How can one twist phenanthroline ligands in Cu(phen)2+ during PES scan? olgerdovich (1154)
- Wed May 31 '17 1:34pm Spin-Orbit coupling at XMCQDPT2 level? GrEv (881)
- Tue May 30 '17 3:32pm Running Firefly in the cloud (Amazon Web Services and the like) Michal Krompiec (732)
- Sat May 27 '17 10:14pm Firefly on MacBook Air- Restarts Masoud Nahali (756)
- Fri May 26 '17 6:05am Problem on runging Firefly 8.2 with openmpi 1.8.x and 2.0.x Panwang Zhou (831)
- Tue May 23 '17 11:03pm spin-orbit prerequisites David Shobe (861)
- Sat May 20 '17 0:45am Distortion constants Eugen (1971)
- Wed May 17 '17 1:51pm Running Firefly in AWS? Michal Krompiec (4019)
- Sat May 13 '17 11:38am Different ROHF energies in GAMESS, MOLPRO and ORCA Bernhard Dick (4574)
- Tue Apr 25 '17 4:28pm With respect to which point is the permanent dipole moment calculated? GrEv (46625)
- Tue Apr 25 '17 2:23pm Some general questions on CP-MCSCF and options related to computing 2e-integrals GrEv (48407)
- Thu Apr 20 '17 3:49pm What average speed-up of XMCQDPT2 calculations can be expected due to RI? GrEv (957)
- Fri Apr 14 '17 10:52am How to interpret the values for ivec1 and igrp1 variables? Setia (1031)
- Tue Apr 11 '17 3:38pm numbering of states with ALDET-MCSCF, (X)MCQDPT2, and Conical Intersections Bernhard Dick (855)
- Tue Apr 11 '17 3:11pm memory allocation for CASSCF Alexandra Tsybizova (1022)
- Fri Apr 7 '17 4:07pm Printing MP2 natural orbitals in the output file (to be used for visualization) GrEv (900)
- Fri Mar 31 '17 3:52pm Crash: ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN Bernhard Dick (1216)
- Mon Mar 27 '17 11:18am crash in SURFACE scan in routine SRFONE Bernhard Dick (954)
- Fri Mar 24 '17 2:07pm Firefly 64-bit code? Alexandra Tsybizova (978)
- Thu Mar 23 '17 12:58pm Errors running Firefly Alexandra Tsybizova (1296)
- Wed Mar 22 '17 0:37am crash after MCSCF in routine DOVESHIFTX Bernhard Dick (988)
- Tue Mar 21 '17 4:27am Crossing between a singlet and a triplet state Bernhard Dick (1448)
- Sat Mar 18 '17 3:09pm WFX by Firefly with the support of ECP Wenli Zou (1001)
- Sat Mar 18 '17 10:54am How to do an unrelaxed SURFACE scan of a dihedral angle in DLC? Bernhard Dick (757)
- Thu Mar 16 '17 2:00pm Can we study Fermi level shifting in FIREFLY? Siddheshwar Chopra (804)
- Wed Mar 15 '17 11:46pm BSSE with DFT Adnan AK (1063)
- Tue Mar 14 '17 5:56pm Dump of registers follows (caught signal 11) Andrey Degtyarev (1902)
- Thu Mar 9 '17 10:31pm A VALUE WAS GIVEN FOR A VARIABLE H NOT FOUND IN THE Z-MATRIX Dawid (912)
- Sun Mar 5 '17 3:41pm keyword FRGCUT not recognized in $DRC group Bernhard Dick (1114)
- Sat Mar 4 '17 12:09pm Polarizability and hyperpolarzability computation in firefly Adnan AK (1124)
- Tue Feb 28 '17 4:32pm Inaccuracy in the manual GrEv (908)
- Sun Feb 26 '17 9:09pm electrostatic calculation stops Masoud Nahali (915)
- Fri Feb 24 '17 2:18pm SA2-CAS(2,2) calculation with cistep=ALDET and ISPIN=0 GrEv (1017)
- Tue Feb 21 '17 11:35pm Job does not stop after TIMLIM is reached Bernhard Dick (1033)
- Sun Feb 19 '17 9:51am Optimize degenerate states in state-av. MCSCF: GEO-OK no longer supported? Bernhard Dick (847)
- Sat Feb 18 '17 7:56pm MCSCF crashes, but no hint what went wrong Bernhard Dick (734)
- Tue Feb 14 '17 11:35am Is Raman spectrum calculation highly computationally intensive? Siddheshwar Chopra (774)
- Thu Feb 2 '17 7:39pm Constrained geometry optimization in DLC with many frozen atoms: how to freeze the atoms? GrEv (869)
- Thu Feb 2 '17 6:10pm Visualization of unoccupied MCSCF orbitals Dawid (863)
- Sat Jan 28 '17 4:08pm Facing memory issue in BSSE calculations. Siddheshwar Chopra (949)
- Thu Jan 26 '17 5:15pm ADDRESS 0x094152CA HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S) Pedro Silva (872)
- Fri Jan 6 '17 11:56am MCSCF does not converge with high precision Dawid (1136)
- Wed Jan 4 '17 8:26pm Excited-state geometry optimization with numerical gradients Dawid (1030)
- Fri Dec 23 '16 5:37pm Number of states in XMCQDPT2 Maksim Shundalau (870)
- Fri Dec 23 '16 4:34pm Parallel geometry optimization with XMC-QDPT2 Dawid (821)
- Wed Dec 14 '16 4:10pm Restart via irest=1 or 2, in the case of runtyp=rsurface, functions incorrectly GrEv (801)
- Tue Dec 13 '16 11:49am Manual parallelization of frequency calculations by computing Hessian in parts GrEv (775)
- Sun Dec 4 '16 3:59pm KBr molecule - B3LYP1 optimization failed (SCF not converged) Marko Mitic (977)
- Thu Nov 24 '16 1:19pm TDMs for spin-mixed states Maksim Shundalau (784)
- Tue Nov 22 '16 9:07pm Converting Gaussian chk/fchk files to PUNCH files Rami (895)
- Wed Nov 2 '16 8:24pm Question on IRC procedure in FF GrEv (988)
- Mon Oct 31 '16 6:50pm Punching Hessian during geometry optimization GrEv (1228)
- Sat Oct 29 '16 8:48pm Options for SPLINE and CONFIT in the case of ORDER=4 for optimizing conical intersections GrEv (704)
- Sat Oct 29 '16 5:14pm not enough memory Masoud Nahali (851)
- Sat Oct 29 '16 12:24pm LANL1MB basis set Masoud Nahali (891)
- Sat Oct 29 '16 10:24am NEDA analysis with NOBOND got stocked at the step "ITER EX DEM TOTAL ENERGY" Adebayo A. Adeniyi (1064)
- Thu Oct 27 '16 10:12am NBO 6 Masoud Nahali (981)
- Wed Oct 26 '16 6:50pm Web search function and MAsK don't work TG3D (1092)
- Wed Oct 26 '16 3:52pm Is the problem with internal coordinates specified by IZMAT(1)=I,... ,where I>3, fixed in FF8.2.0? GrEv (738)
- Tue Oct 25 '16 12:07pm Unphysical XMCQDPT2 energies when scanning along normal coordinate Ole_ (785)
- Sat Oct 22 '16 11:50am Optimization of conical intersection with penalty function method: how to control the gap? GrEv (914)
- Tue Oct 11 '16 4:20pm *** ERROR, ILLEGAL BASIS FUNCTION TYPE=B IGAUSS= 5 Siddheshwar Chopra (877)
- Wed Oct 5 '16 11:12pm MacMolPlt v7.7 (Win) will not display FF v8.2.0 MOs (*.OUT files) TG3D (640)
- Tue Oct 4 '16 11:29pm Correct command line -np parameter value TG3D (694)
- Tue Oct 4 '16 0:32am Kannemann and Becke's GGA PW86PBE-XDM functional in Firefly? TG3D (803)
- Fri Sep 30 '16 8:06pm Intel MPI Library Runtime for Linux to run firefly Veinardi Suendo (690)
- Wed Sep 21 '16 4:36pm Firefly version 8.2.0 for Mac OS X Alex Granovsky (625)
- Tue Sep 20 '16 4:17pm A couple of comments on Firefly v. 8.2.0 Alex Granovsky (1095)
- Tue Sep 20 '16 10:57am Trudge optimization Maksim Shundalau (842)
- Mon Sep 19 '16 9:41pm Available: updated documentation, auxiliary basis libraries Thomas Pijper (1076)
- Mon Sep 19 '16 7:47pm Firefly version 8.2.0 is now available for download. Alex Granovsky (1160)
- Fri Sep 16 '16 2:03pm How to get double numerical basis set with polarization (DNP) in FIREFLY... Siddheshwar Chopra (1034)
- Wed Sep 14 '16 10:02pm A query regarding PCM solvation energies when two separated solutes are present in the same system Pedro Silva (798)
- Tue Sep 13 '16 5:34am problem with NBO NEDA analysis Adebayo A. Adeniyi (805)
- Wed Sep 7 '16 5:49pm Problem to optimize minimum energy conical intersection (MECI) for SHIFT less than 0.005 GrEv (559)
- Tue Aug 30 '16 9:22pm Outputing lowdin/mulliken charges and spins at every step Pedro Silva (644)
- Mon Aug 29 '16 5:06pm Is it possible to print out MCSCF orbitals at the end of geometry optimization GrEv (581)
- Thu Aug 11 '16 1:06am Geometry optimization problem with MCSCF with ECP in C3 symmetry. Alex Nest (856)
- Wed Aug 10 '16 8:59pm Short technical question on temporary files of FF GrEv (588)
- Fri Aug 5 '16 2:07am Restarting incomplete RUNTYP=Hessian problem. Amir Nasser Shamkhali (745)
- Wed Aug 3 '16 1:44pm Increasing weight of exact HF-exchange in functional (option HFX) in TDDFT calculations GrEv (663)
- Fri Jul 29 '16 1:22pm Scan along 2 coordinates: how to make both coordinates change at each step of scan? GrEv (692)
- Thu Jul 28 '16 12:34pm Options for MP2 geometry optimization for large systems GrEv (690)
- Sat Jul 23 '16 1:11am Strange B3lYP geometry opt for EtSnCL3 with LANL2DZdp ecp and basis for Sn and Cl olgerdovich (856)
- Sat Jul 9 '16 1:10pm Dispersion correction in TDDFT geometry optimizaton calculations? GrEv (755)
- Mon Jun 13 '16 6:16pm Option -sector:0x00000002 GrEv (856)
- Thu Jun 9 '16 3:51pm Quadrupole moments Alan (698)
- Wed Jun 8 '16 4:09pm Difference between excited state and ground state density Michal Krompiec (856)
- Thu Jun 2 '16 8:47pm What is the gradient printed in the output during min. energy conical intersection search GrEv (885)
- Mon May 23 '16 2:18pm Can this frequency be ignored..from hessian run? Siddheshwar Chopra (684)
- Wed May 11 '16 12:31pm Optimization of Intersystem Crossing (ISC) between S1 and T1 GrEv (849)
- Fri May 6 '16 8:59pm Question on CSFs: the same CSFs in the WF expansion GrEv (724)
- Fri Apr 29 '16 1:26pm orbital energy output Remi (765)
- Fri Apr 15 '16 8:26pm Question on various recommended thresholds for SA-MCSCF gradient calculations GrEv (768)
- Thu Apr 14 '16 4:23pm EFP in MCSCF calculations GrEv (651)
- Thu Apr 14 '16 3:46pm Efficiency of calculations for different basis sets GrEv (802)
- Mon Apr 4 '16 0:12am E(MP4) - E(MP3) = -26 hartrees? David Shobe (854)
- Sun Apr 3 '16 10:30pm D-PCM parameters for MeCN olgerdovich (804)
- Thu Mar 31 '16 2:41pm basic question Remi (727)
- Wed Mar 23 '16 7:00am Too many iterations in CPHF (MP2 gradient calc) David Shobe (856)
- Tue Mar 22 '16 2:03pm Restarting Hessian calculation for optimized geometry.. Siddheshwar Chopra (812)
- Tue Mar 15 '16 4:03pm Question on optimization of conical intersections using method CONIC GrEv (676)
- Fri Mar 11 '16 12:24pm How to get Hamiltonian of a material? Siddheshwar Chopra (897)
- Thu Mar 10 '16 2:21am The first SCF step is a disaster David Shobe (749)
- Mon Mar 7 '16 4:16pm Accuracy of computed energy Lucas (716)
- Sun Mar 6 '16 4:06pm Alternative NBO code / moden-format PeterP (845)
- Fri Mar 4 '16 4:02pm Setting up internal coordinate "dihedral angle between planes I-J-K and K-L-M ("ecoded coordinate type" 6) GrEv (727)
- Fri Mar 4 '16 11:52am number of atoms ( comparing Macmolplt and Chemcraft ) Masoud Nahali (731)
- Thu Mar 3 '16 4:04pm Strange difference in configuration coefficients between the output of geom. optimization and the output of single-point calculation GrEv (895)
- Tue Mar 1 '16 3:39pm Question on MKLNP and NP options GrEv (795)
- Mon Feb 15 '16 2:25pm Performance of numerical geometry optimization in FF GrEv (713)
- Fri Feb 12 '16 5:39pm Interface for QM/MM calculations with FF GrEv (653)
- Wed Feb 10 '16 11:09pm Ghost torsion definition GrEv (632)
- Thu Feb 4 '16 9:35pm Printing out the energy of all states during SA-MCSCF geometry optimization GrEv (730)
- Fri Jan 29 '16 7:25pm Different basis sets for different atoms Henrique C. S. Junior (684)
- Sat Jan 23 '16 8:36am Silver NHC carbene Jawwad (767)
- Mon Jan 18 '16 8:36pm Syntax for linking input file Franklin Chen (700)
- Mon Jan 18 '16 5:09pm Problems with optimization in DLC with atoms having frozen Cartesian coordinates GrEv (712)
- Thu Jan 14 '16 7:51pm How to freeze rotation of the atoms frozen with IFRZAT keyword GrEv (752)
- Thu Jan 14 '16 1:25pm Is optimization in DLC with some frozen internal coordinates AND in addition some frozen Cartesian coordinates possible? GrEv (813)
- Tue Jan 12 '16 12:16pm Problem with SOC (spin-orbit coupling) calculations Maksim Shundalau (799)
- Tue Dec 29 '15 7:48pm calculation using aug-cc-pvtz basis set Mridula Guin (1030)
- Thu Dec 17 '15 12:18pm Inconvenience with visualization of orbitals when number of shells > 1000 GrEv (1499)
- Fri Dec 11 '15 5:40pm Is optimization in DLC with some frozen Cartesian coordinates possible? GrEv (737)
- Mon Dec 7 '15 11:29pm Documentation updated Thomas Pijper (910)
- Mon Dec 7 '15 12:39pm How to output info on CSF decomposition of the states during SA-MCSCF geometry optimization GrEv (846)
- Fri Dec 4 '15 10:55pm CI job using PCM Andre (769)
- Thu Dec 3 '15 5:20pm Use of the same initial orbitals during geometry optimization with MCSCF GrEv (851)
- Mon Nov 30 '15 6:00pm Weight of the reference in the XMCQDPT2 WF GrEv (892)
- Fri Nov 27 '15 6:06pm EDSHFT parameter in XMCQDPT2 calculations GrEv (813)
- Wed Nov 25 '15 9:51am How tdprp works Kaushik Hatua (720)
- Wed Nov 18 '15 6:24pm dipole moment Mihai Medeleanu (866)
- Sat Oct 31 '15 1:34am Some Questions on CI (GUGA) PeterP (953)
- Tue Oct 20 '15 9:23am Request to add Long Ranged Functionals... Siddheshwar Chopra (854)
- Fri Oct 16 '15 11:07am Reduce disk space for large MP2 jobs Yura Vishnevskiy (820)
- Wed Sep 23 '15 0:09am Can't freeze multiple bond lengths in GAMESS-US. Any ideas as to why? Mr. Cho (1143)
- Sat Sep 19 '15 0:36am Some input file run while others refuse to run Adebayo A. Adeniyi (962)
- Tue Sep 15 '15 8:40pm MP2 geomerty oscillation Pavlo Solntsev (736)
- Thu Sep 3 '15 10:35pm Documentation updated Thomas Pijper (966)
- Thu Sep 3 '15 8:34pm Firefly version 8.1.1 is available for download Alex Granovsky (1087)
- Wed Sep 2 '15 12:28pm Generation of NTOs... Siddheshwar Chopra (944)
- Mon Aug 31 '15 12:08pm Large CI calculations with Firefly Evge (874)
- Sun Aug 30 '15 0:50am (Relaxed) surface scan PeterP (999)
- Thu Aug 20 '15 12:21pm Differences between MCSCF and XMCQDPT2 results Panwang Zhou (1030)
- Thu Aug 20 '15 10:56am fatal error in MP2 single point energy calculation Mridula Guin (778)
- Wed Aug 19 '15 3:23am IRC run: please, explain how to get result olgerdovich (1129)
- Fri Aug 14 '15 5:39pm ** this message has been deleted ** lps535 (37)
- Wed Aug 12 '15 9:22am Is computational speed of TDDFT calculations affected drastically by hyperthreading? Siddheshwar Chopra (964)
- Wed Aug 12 '15 6:39am FATAL: TOO MANY ITERATIONS IN CPKS!...In TDDFT Siddheshwar Chopra (954)
- Mon Aug 3 '15 8:22am A question about XMCQDPT2 Maksim Shundalau (838)
- Mon Aug 3 '15 6:52am TDDFT related error.... Siddheshwar Chopra (836)
- Thu Jul 30 '15 11:02pm Implementation of Plane wave basis set Rahul Singh (789)
- Wed Jul 29 '15 2:22pm TDPRP=.t. related question.... Siddheshwar Chopra (895)
- Mon Jul 27 '15 2:18pm Can small imaginary frequencies be ignored? Siddheshwar Chopra (893)
- Fri Jul 17 '15 8:33am Imaginary frequency Mridula Guin (921)
- Tue Jul 14 '15 8:41am Calculation of dielectric constant at Freq= 1KHz.. Help needed. Siddheshwar Chopra (906)
- Mon Jul 13 '15 1:37pm not enough memory David G. (921)
- Tue Jul 7 '15 2:32pm Getting the thermochemical properties printed for a desired temperature on RE-RUN...and once hessian has been already computed.. Siddheshwar Chopra (828)
- Mon Jul 6 '15 1:51am Semi-empirical calculations in Firefly Franklin Chen (794)
- Sun Jul 5 '15 7:50pm (SOLVED, UPDATED) imaginary frequency along H-bond, how to get rid of it? olgerdovich (936)
- Sun Jul 5 '15 7:14pm How should one treat ET between singlet and doublet species? olgerdovich (808)
- Fri Jul 3 '15 1:45pm error while loading shared libraries: libmpich.so makhyoun (1072)
- Fri Jul 3 '15 1:41pm firefly linked to openmpi-1.6.x makhyoun (1068)
- Sat Jun 27 '15 6:09pm error while loading shared libraries: libmpich.so makhyoun (776)
- Thu Jun 25 '15 2:17am IRC for MEP calculation alexandra (666)
- Thu Jun 25 '15 0:08am Visualization of molecular orbitals Amir Nasser Shamkhali (1000)
- Wed Jun 24 '15 10:29pm Run on more than one node makhyoun (795)
- Wed Jun 24 '15 8:47am Standard perormance test Alex Nest (779)
- Wed Jun 24 '15 0:03am Dynamic Reaction Coordinate alexandra (758)
- Fri Jun 19 '15 10:18pm Calculation of Deformation Density Arshad Mehmood (825)
- Tue May 19 '15 2:10pm *ERR* FM-19 FORMAT missing repeatable edit descriptor Yura Vishnevskiy (886)
- Mon May 18 '15 11:34am Batmaker for firefly Mridula Guin (849)
- Thu May 14 '15 6:57am Optical Absorption---> Is it possible to study DIRECTIONAL absorption using TDDFT? Siddheshwar Chopra (730)
- Thu May 7 '15 2:58pm Firefly can not calculate PCM using semiempirical method atthar (978)
- Sat May 2 '15 4:33pm I want to make clear about Solvation Free Energy atthar (922)
- Tue Apr 28 '15 1:16pm How do I analyze AIM from Firefly/PC-GAMESS output? atthar (1087)
- Thu Apr 16 '15 7:32pm Conical Intersection Properties Dobromir Antonov Kalchevski (971)
- Sat Apr 11 '15 1:24pm Running punch file for incomplete calculation Amir Nasser Shamkhali (890)
- Fri Apr 10 '15 10:28am Documentation updated Thomas Pijper (958)
- Wed Apr 8 '15 4:42pm Debian doesn't see firefly810 tadeusz (1046)
- Tue Apr 7 '15 3:13am I got negative frequency when i did semiempirical calculation using PM3 method atthar (896)
- Mon Apr 6 '15 8:56am Conical interestion Abhineet Agarwal (1050)
- Sat Apr 4 '15 9:08pm CASSCF and basis set extrapolation Äîáðîìèð ÀÃòîÃîâ Êà ë÷åâñêè (890)
- Wed Apr 1 '15 1:32am linux installation error James Mao (955)
- Tue Mar 31 '15 2:20am Error in ECP input Amir Nasser Shamkhali (856)
- Thu Mar 26 '15 10:36am Problem in calculation of DFT energy for a single atom Amir Nasser Shamkhali (986)
- Wed Mar 18 '15 10:04am Why the MCSCF calculation drops the n orbital from active space? Panwang Zhou (955)
- Wed Mar 11 '15 10:46pm $RSTART related question Stepan (732)
- Tue Mar 3 '15 5:18am Finite field equation kaushik hatua (997)
- Wed Feb 25 '15 2:32pm 3 State conical intersection Abhineet Agarwal (898)
- Fri Feb 20 '15 0:14am Problem with getting the SCF to converge sepehr (1630)
- Mon Feb 16 '15 5:25pm Transition dipole moments Siarhei (1020)
- Sat Feb 14 '15 7:20am **** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS Siddheshwar Chopra (1034)
- Mon Feb 9 '15 7:44pm Can not optimize geometry in MP2/aug-cc-pVDZ Alexander Vasyanin (912)
- Mon Feb 2 '15 11:54am Can we use FIREFLY for studying Hydrogen storage on nanosheets/flakes?? Siddheshwar Chopra (867)
- Fri Jan 30 '15 8:27am How to determine the most favourable adsorption site on a parent sheet.. Siddheshwar Chopra (1000)
- Fri Jan 30 '15 2:42am Program to Generate $DATA for me, external basis sets Adam (911)
- Tue Jan 27 '15 11:00am POLYMER GEOMETRY OPTIMIZATION sepehr (1038)
- Wed Jan 21 '15 5:07am SCF did not converge in the example system used by combo utility Lan Hua (894)
- Mon Jan 19 '15 2:12pm Calculation of complexation constant in water using firefly Enrico (913)
- Mon Jan 19 '15 11:53am Spin purification kaushik hatua (871)
- Tue Jan 13 '15 3:20pm cannot show the polarizability values Patrick SK Pang (833)
- Sat Jan 10 '15 9:36pm RO-B3LYP crashes at the first SCF cycle for radical-anions of H-NO2 and Me-NO2 olgerdovich (1302)
- Fri Jan 9 '15 1:57am RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion olgerdovich (1192)
- Thu Jan 8 '15 6:18am Physical interpretation of wave function kaushik hatua (924)
- Mon Jan 5 '15 4:46pm gamess installation on laptop AKHTAR ALI (865)
- Mon Jan 5 '15 12:59pm lennard jones potential calculation luca (870)
- Sun Jan 4 '15 8:29am Frozen more than 300 Cartesian coordinates during geometry optimization Patrick SK Pang (847)
- Fri Jan 2 '15 1:12pm Potential energy surface scan using Cartesian coordinates Patrick SK Pang (932)
- Wed Dec 24 '14 5:05am Geometry optimization using Cartesian coordinates Patrick SK Pang (1210)
- Sat Dec 13 '14 5:46am FATAL: TOO MANY ITERATIONS IN CPKS! Patrick SK Pang (898)
- Fri Dec 12 '14 6:46pm Regarding usage of NONVDW... Siddheshwar Chopra (794)
- Tue Dec 9 '14 7:28pm 1,2-difluoro-ethane (Trans and Gauche energies). Mark Edgar (1064)
- Tue Dec 9 '14 2:45pm Unable to get rid of ONE imaginary frequency... Siddheshwar Chopra (841)
- Sat Dec 6 '14 6:56am Is there a FIREFLY android App available? Siddheshwar Chopra (932)
- Fri Dec 5 '14 8:09am What should be the NZVAR value when symmetry is used....? Siddheshwar Chopra (790)
- Fri Nov 28 '14 4:40pm Simulation of Ag nanocluster. pratim (870) {1}
- Sat Nov 22 '14 0:09am Distance constraints Kevin (1108)
- Fri Nov 21 '14 7:33am MCSCF transition moment kaushik hatua (791)
- Wed Nov 19 '14 4:03pm MCSCF symmetry problem SergeyKassel (897)
- Wed Nov 19 '14 7:00am unit of orbital energy in the firefly output Patrick SK Pang (802)
- Tue Nov 18 '14 11:20pm X+C Functional Pairings palma (768)
- Tue Nov 18 '14 6:57pm Performing a transition state calculation Kevin (938)
- Mon Nov 17 '14 5:52am Spin-free Exact Two-component Theory in Firefly ganymede (778)
- Tue Nov 11 '14 7:51pm FATAL ERROR: AUFBAU PRINCIPLE VIOLATION DETECTED for TDDFT Pavlo Solntsev (951)
- Sun Nov 2 '14 5:07pm Error in CIS calculation... Siddheshwar Chopra (887)
- Mon Oct 27 '14 11:15pm MRCI Maksim Shundalau (810)
- Wed Oct 29 '14 5:07pm Re: MRCI Alex Granovsky (739)
- Mon Nov 3 '14 3:58pm Re^2: MRCI Maksim Shundalau (772)
- Thu Nov 6 '14 1:25pm Re^3: MRCI Alex Granovsky (656)
- Thu Nov 6 '14 11:34pm Re^4: MRCI Maksim Shundalau (818)
- Tue Nov 11 '14 11:56am Re^5: MRCI Alex Granovsky (834)
- Tue Nov 11 '14 1:18pm Re^6: MRCI Maksim Shundalau (1214)
- Tue Nov 11 '14 1:52pm Re^7: MRCI Alex Granovsky (720)
- Sun Dec 7 '14 1:43am Re^8: MRCI Maksim Shundalau (714)
- Wed Dec 10 '14 9:27pm Re^9: MRCI Alex Granovsky (673)
- Wed Oct 22 '14 12:49pm How to get the excited state properties printed in TDDFT output? Siddheshwar Chopra (1088)
- Fri Oct 17 '14 10:07am Problem getting NEDA fragment converged Adebayo A. Adeniyi (1048)
- Fri Oct 17 '14 7:58am Regarding the TDDFT state flipping feature.... Siddheshwar Chopra (921)
- Tue Oct 14 '14 10:12am Suggestion regarding addition of a feature to this discussion forum... Siddheshwar Chopra (1014)
- Thu Oct 9 '14 1:55am RedOx reaction in skewed geometry environment (modeling via wstate variation). alex (876)
- Tue Sep 30 '14 9:10pm How to setup calculations for a twisted nanoribbon or bilayer graphene? Siddheshwar Chopra (980)
- Sat Sep 27 '14 3:19am Orbitals sorting with firefly alex (1116)
- Sat Sep 27 '14 3:18am Is there any practical use of orbitals generated with NBO module? alex (1051)
- Thu Sep 25 '14 10:08pm Large Frequency for First Vibrational Mode Owen Williams (817)
- Wed Sep 24 '14 2:56pm MCSCF orbital ordering TianY (780)
- Tue Sep 23 '14 12:21pm How to check for acceptance of Kasha's rule from TDDFT data...? Siddheshwar Chopra (903)
- Sun Sep 21 '14 2:31pm geometry optimization slow rms convergance glori (973)
- Thu Sep 18 '14 9:09pm FireFly bug in gvb/nbo for tripletes alex (1069)
- Thu Sep 18 '14 1:03am mcscf in a protein environment alex (873)
- Wed Sep 17 '14 9:45am Help needed with the Transition density matrix determination and analysis.... Siddheshwar Chopra (756)
- Fri Sep 12 '14 6:16pm D4d symmetry in GAMESS SergeyKassel (1011)
- Fri Sep 12 '14 1:07am share pls your NBO experience alex (920)
- Thu Sep 11 '14 7:21am Doubts regarding TDDFT calculations and excited state determination.... Siddheshwar Chopra (916)
- Wed Sep 10 '14 9:58pm GUI for Firefly Michael Kausch (1173)
- Wed Sep 10 '14 3:19am MCSCF for a large system. alex (984)
- Tue Sep 9 '14 3:30pm Energy rises and oscillate at the end of optimization Oleg Levitskiy (781)
- Sat Sep 6 '14 3:01pm SCF has not converged guilherme (1031)
- Wed Sep 3 '14 7:43pm Basis set Natalie (967)
- Tue Sep 2 '14 3:48pm hessian_asymmetry Richard (923)
- Mon Sep 1 '14 11:41am Oscillator strengths at SA-CASSCF level Anna Le (948)
- Sat Aug 30 '14 4:22pm state orders of XMCQDPT TianY (800)
- Wed Aug 27 '14 2:13pm XMCQDPT calculation, excited states in ISTSYM=2, CSFS-Problem Johannes (817)
- Tue Aug 26 '14 1:18pm Regarding the CITYP=TDDFT calculation for the excited state Siddheshwar Chopra (873)
- Sun Aug 24 '14 11:36pm Final release of Firefly version 8.1.0 is ready for your download Alex Granovsky (871)
- Thu Aug 21 '14 10:15pm enzyme modelling - entropy of a reaction and spin multiplicity alex (931)
- Thu Aug 21 '14 3:00pm Natural orbitals for SA-MCSCF TianY (843)
- Wed Aug 20 '14 3:06am DFT frequency calculation finishes as a single point Ivonne (916)
- Fri Aug 15 '14 9:17am Cheating with basis sets alex (864)
- Thu Aug 14 '14 7:17am Is CAMB3LYP and WB97XD implemented kaushik hatua (1566)
- Sun Aug 10 '14 5:33am Stack backtrace problem guilherme (926)
- Sat Aug 9 '14 0:13am Updated documentation for Firefly 8.1.0 Thomas Pijper (1095)
- Wed Aug 6 '14 9:02pm automatic removal of the bad shells alex (1008)
- Wed Aug 6 '14 2:40pm Request to add non equilibrium Green's function (NEGF) based I-V characteristics calculations... Siddheshwar Chopra (950)
- Wed Aug 6 '14 8:22am visualize Firefly output files TianY (1221)
- Mon Aug 4 '14 10:58am Constraints and IRC in Firefly Loic Joubert-Doriol (968)
- Sun Aug 3 '14 2:06am constraints with firefly alex (957)
- Fri Aug 1 '14 3:28am ISC error:Fatal error in DETDM2, error code = -3 Antonio Carlos Borin (965)
- Sat Jul 26 '14 8:48pm Spin-orbit coupling at DFT level TianY (1006)
- Fri Jul 25 '14 9:12am Unable to understand the TDDFT obtained spectra.. Siddheshwar Chopra (990)
- Wed Jul 23 '14 3:56pm Final Release Candidate of Firefly version 8.1.0 is ready for testing Alex Granovsky (1842)
- Tue Jul 22 '14 6:01pm Spin density from CASSCF in a cube file Pavlo Solntsev (1097)
- Mon Jul 21 '14 9:29pm Arhenius Constant Rahul Singh (866)
- Mon Jul 21 '14 0:26am lattice energy guilherme (995)
- Fri Jul 18 '14 9:01am How to restart the TDDFT single point energy calculations? Siddheshwar Chopra (889)
- Fri Jul 18 '14 8:38am Regarding building of a cluster... Siddheshwar Chopra (900)
- Wed Jul 16 '14 1:20pm Firefly 8.1.0 rc2 is terminating on Linux mint 13.... Siddheshwar Chopra (834)
- Mon Jul 7 '14 7:47pm Application not staying open Lynn Schmitt (1241)
- Mon Jul 7 '14 2:50pm Conical intersection search with multi-states average Anne Le (988)
- Fri Jul 4 '14 11:05am Clarification required in plotting DOS and IR spectra when SBKJC is used.. Siddheshwar Chopra (1035)
- Tue Jul 1 '14 1:23pm Regarding using different functionals for TDDFT calculations Siddheshwar Chopra (1077)
- Fri Jun 27 '14 2:04am Second Release Candidate of Firefly version 8.1.0 is ready for testing Alex Granovsky (1315)
- Sun Jun 22 '14 5:57pm Tips needed to work with DNA related samples. Siddheshwar Chopra (1030)
- Sun Jun 22 '14 1:59am Molecular Orbitals Stanislav (1255)
- Mon Jun 16 '14 6:59pm Printing density matrix for a CI run James Mao (1086)
- Thu Jun 12 '14 7:58pm Delocalized coordinates optimization with constrained Loic Joubert-Doriol (915)
- Wed Jun 11 '14 6:11pm Firefly 8.1.0,8.0.1 both are not working.... Siddheshwar Chopra (783)
- Wed Jun 11 '14 6:11pm Firefly 8.1.0,8.0.1 both are not working.... Siddheshwar Chopra (908)
- Wed Jun 11 '14 4:52pm MCSCF and XMCQDPT2: selection of CSFs, transition moments Michal P Krompiec (990)
- Tue Jun 10 '14 7:17pm Expensive Hessian Calculation Owen Williams (943)
- Sat Jun 7 '14 9:10pm Can't figure out how to find emission spectra of Benzene... Siddheshwar Chopra (891)
- Sat Jun 7 '14 3:36pm "SCF IS UNCONVERGED, TERMINATED NORMALLY" pejer (1071)
- Fri Jun 6 '14 3:47pm Multiplicity problem with using ECP for Gd Mikhail Meshkov (949)
- Thu Jun 5 '14 9:13pm Can I study the effect of solvent dilution of my sample? Siddheshwar Chopra (842)
- Mon Jun 2 '14 3:08pm B2PLYP and TD-DFT Michal P Krompiec (970)
- Mon Jun 2 '14 2:21pm MC-SCF problem Michal P Krompiec (870)
- Sun Jun 1 '14 6:33pm Documentation for Firefly 8.1.0 Thomas Pijper (1113)
- Sun Jun 1 '14 10:17am Separating dispersion and binding energy pejer (959)
- Sat May 31 '14 10:46am EXAMPLE09:MCQDPT calculations TianY (992)
- Thu May 29 '14 8:38pm An effect of $MCSCF iforb=.t. $END on SA-MCSCF Pavlo Solntsev (905)
- Tue May 27 '14 10:16am Getting wrong result for TiO2 HOMO-LUMO gap... Siddheshwar Chopra (823)
- Thu May 22 '14 0:42am Symmetry broken MO-s Pavlo Solntsev (1195)
- Wed May 21 '14 6:11pm Error in Multiplicity and number of electrons Amir Nasser Shamkhali (1165)
- Tue May 20 '14 3:22pm First release candicate of Firefly version 8.1.0 is ready for testing Alex Granovsky (1842)
- Mon May 19 '14 8:54am Windows: Running FIREFLY in Safe mode is a good idea! Siddheshwar Chopra (1223)
- Tue May 13 '14 12:04pm Regarding extraction of Thermochemistry calculations: Siddheshwar Chopra (1399)
- Tue May 13 '14 11:50am glibc 2.19 on linux Daniil Bratashov (1174)
- Sun May 11 '14 11:38am Problem with CI calculations Maksim Shundalau (819)
- Thu May 8 '14 3:48pm Need for fermi level correction to compare LUMO pejer (981)
- Wed May 7 '14 8:57am EVA desciptor Alisher (887)
- Tue May 6 '14 10:04am RHF vs ROHF in CPU TIME? Siddheshwar Chopra (990)
- Fri May 2 '14 10:20am Raman calculations: FIELD-FREE SCF CALCULATION DID NOT CONVERGE Vitaly (1028)
- Thu May 1 '14 3:15pm Can we infer bond breaking from the DFT THERMOCHEMISTRY calculations Siddheshwar Chopra (1062)
- Tue Apr 29 '14 11:34am Do we have to use more accurate basis set for TDDFT calculation? Siddheshwar Chopra (970)
- Tue Apr 29 '14 8:18am Help needed regarding "asynchronous file I/O","Real time data packing" etc. to boost computational speeds. Siddheshwar Chopra (937)
- Fri Apr 25 '14 10:59am TDDFT excited state optimization Andrii Kulinich (1204)
- Wed Apr 23 '14 9:51pm IRC/MEP calculations without hessian Antonio Carlos Borin (1010)
- Wed Apr 23 '14 3:52am Conical intersection searching with more than two averaged states Loic Joubert-Doriol (1028)
- Mon Apr 21 '14 8:40am How to reduce memory constraints for DFT calculations of say 5th row above elements...? Siddheshwar Chopra (1067)
- Sat Apr 19 '14 12:04pm fixing dihedral angles with IFZMAT Vitaly (1035)
- Fri Apr 18 '14 7:24am Performance of CASSCF(15,15)... Pavlo Solntsev (934)
- Wed Apr 16 '14 10:49am Very weird HOMO-LUMO values for Silicon nanoclusters.. Siddheshwar Chopra (986)
- Tue Apr 15 '14 9:16pm MP2 - EFP Energy Rahul Singh (906)
- Tue Apr 15 '14 1:24pm FIREFLY based comments on speeds and accuracies of SBKJC vs 6-31G? Siddheshwar Chopra (898)
- Tue Apr 15 '14 5:05am Stack backtrace (Firefly 8.0.1 Linux mpich1 ssh) Vitaly (828)
- Sat Apr 12 '14 10:31pm Regarding basis sets for metal atoms... Siddheshwar Chopra (1008)
- Fri Apr 11 '14 12:35pm Regarding FIREFLY-8.1.0 running speeds on Cluster with IntelMPI Siddheshwar Chopra (1026)
- Tue Apr 8 '14 3:27am Failure in projecting lower to higher basis set pejer (1259)
- Sat Apr 5 '14 3:12am "Error, orbital 504 is missing from reordering instructions" pejer (1486)
- Tue Apr 1 '14 12:06pm Geometry optimization of First Excited state..... Siddheshwar Chopra (1103)
- Tue Apr 1 '14 12:00pm How we can produce wavefunction file for CASINO program? Amir Nasser Shamkhali (1026)
- Sun Mar 30 '14 10:51pm How much computational speed boost occurs for CALL64 and multi processors?? Siddheshwar Chopra (1076)
- Sun Mar 30 '14 3:36pm The best dft method for TDDFT of C=O containing compounds Alisher (985)
- Thu Mar 27 '14 9:54pm How to find effective electronic coupling matrix element? pejer (989)
- Wed Mar 26 '14 10:55am Can we study Circular Dichroism using Firefly?? Siddheshwar Chopra (973)
- Wed Mar 26 '14 10:42am Can we find LUMO to HOMO transitions using Firefly-8.0.1? Siddheshwar Chopra (843)
- Tue Mar 25 '14 5:54pm extraction of data from output files Michal P Krompiec (1482)
- Tue Mar 25 '14 1:48pm Unusual error in MECI optimization Dmitry Morozov (1402)
- Sat Mar 22 '14 9:37am Is there a script or any package to extract valuable data from Firefly output file?? Siddheshwar Chopra (1124)
- Wed Mar 19 '14 8:55am Do we need separate registration keys for different Firefly-8.0.1 binaries?? Siddheshwar Chopra (946)
- Fri Mar 14 '14 3:06pm Firefly-8.0.1 is not running on system with Intel MPI... Siddheshwar Chopra (1128)
- Thu Mar 13 '14 4:41pm Dependency of SCF convergence on CPU type Yura Vishnevskiy (901)
- Tue Mar 11 '14 1:25pm Is TOTAL FREE ENERGY IN SOLVENT (in a PCM energy calculation run output) really total? Tatiana Alieva (1315)
- Tue Mar 11 '14 12:55pm Negative nuclei repulsion energies in DPCM energy calculation Tatiana Alieva (1083)
- Mon Mar 10 '14 10:48am Basis set for Solvent calculation with Cavity Radius Modification taherkhani (1143)
- Mon Mar 10 '14 10:42am Basis set for Solvent calculation with Cavity Radius Modification, taherkhani (1242)
- Thu Mar 6 '14 6:40pm First beta version of Firefly 8.1.0 is ready for testing Alex Granovsky (2612)
- Thu Mar 6 '14 6:38pm Starting virtual orbitals for MCSCF Pavlo Solntsev (1171)
- Thu Mar 6 '14 10:28am Tips to run Docking/ doping Calculations using Firefly-8.0.1 Siddheshwar Chopra (888)
- Mon Mar 3 '14 11:21am Problem with Hessian and TDDFT calculations.. Siddheshwar Chopra (945)
- Mon Mar 3 '14 8:33am Geometry optimization in two dimensions pejer (947)
- Fri Feb 28 '14 5:43pm Solvent calculation with Cavity Radius Modification taherkhani (1025)
- Wed Feb 26 '14 3:35pm Regarding TDDFT calculations...... Siddheshwar Chopra (1196)
- Tue Feb 25 '14 12:02pm What all information could be derived from running Molecular Mechanics calculations?? Siddheshwar Chopra (1102)
- Sat Feb 22 '14 7:21am all component in single job kaushik hatua (1002)
- Tue Feb 18 '14 7:25pm Slow convergence of geometry optimization using PCM Tatiana Alieva (970)
- Mon Feb 17 '14 5:56pm Creating higher basis set orbitals from the lower level basis set orbitals pejer (956)
- Sat Feb 15 '14 10:47am Firefly-8.0.1 is not using all the cores of processor... Siddheshwar Chopra (1000)
- Thu Feb 13 '14 5:48pm ** this message has been deleted ** anna (29)
- Thu Feb 13 '14 6:33am solvent effect David G. (1331)
- Thu Feb 13 '14 0:25am Firefly equivalent to ISPHER option of GAMESS-US Bernhard Dick (1179)
- Wed Feb 12 '14 5:27pm ** this message has been deleted ** anna (21)
- Wed Feb 12 '14 3:58pm ** this message has been deleted ** anna (14)
- Wed Feb 12 '14 2:07pm Getting the Error "THE VIBRATIONAL ANALYSIS IS NOT VALID !!! " in RAMAN SPECTRA Calculations... Siddheshwar Chopra (1113)
- Tue Feb 11 '14 12:51pm ** this message has been deleted ** anna (26)
- Mon Feb 10 '14 2:53pm Need help regarding using Symmetry and mulitplicity both.. Siddheshwar Chopra (966)
- Sun Feb 9 '14 3:01am How to calculate spherical radius of solute for Onsager (SCRF) model? Amir Nasser Shamkhali (1191)
- Sat Feb 8 '14 3:33pm ** this message has been deleted ** anna (45)
- Thu Feb 6 '14 5:27am ghow to set dummy atom kaushik hatua (1036)
- Mon Feb 3 '14 9:01pm Relativistic and non-relativistic basis sets. Pavlo Solntsev (1073)
- Fri Jan 31 '14 11:14am Firefly 8.0.1 MPICH-1 Linux Version is giving error. Siddheshwar Chopra (1107)
- Tue Jan 28 '14 9:36pm Problems with running Linux/MPICH2 version of Firefly 8.0.1 Mikhail Pozharov (1017)
- Fri Jan 24 '14 6:54pm cant install in linux kaushik hatua (1053)
- Thu Jan 23 '14 9:33pm MCSCF interpretation Pavlo Solntsev (1094)
- Sun Jan 19 '14 9:12pm excited states of a diatomic molecule David G. (1009)
- Wed Jan 15 '14 9:01pm CIS-NO Pavlo Solntsev (1012)
- Wed Jan 15 '14 10:02pm Re: CIS-NO Alex Granovsky (1015)
- Wed Jan 15 '14 7:27pm Using Firefly.8.0.0 in 2014 Loic Joubert-Doriol (992)
- Wed Jan 15 '14 10:32am Different results of SA-MCSCF calculations between Firefly 8.0 and 8.0.1 Panwang Zhou (1038)
- Sat Jan 11 '14 12:51pm Password is not working Alexey Terent'ev (1159)
- Fri Jan 10 '14 0:08am Firefly 8.0.1 documentation Thomas Pijper (1252)
- Tue Jan 7 '14 1:51am Error - OPTIMIZATION ABORTED -- GRADIENT OUT OF RANGE (EFP with water) Rahul Singh (1316)
- Sat Jan 4 '14 6:10pm Updated cc-pVxZ basis sets ready for download Slawomir Janicki (1236)
- Sat Jan 4 '14 2:46pm NBO + B2PLYP David G. (1036)
- Fri Jan 3 '14 12:44pm How to assign different Basis sets to different atoms? Siddheshwar Chopra (1090)
- Thu Jan 2 '14 10:19pm Error in energy calculation with 8.0.1 (SOLVED) Ivan Fedyanin (998)
- Wed Jan 1 '14 3:09pm Firefly version 8.0.1 has been released to public January 1, 2014 Alex Granovsky (921)
- Tue Dec 31 '13 6:28pm Crash with state-specific gradients in MCSCF Bernhard Dick (1029)
- Tue Dec 31 '13 12:41pm density convergence David G. (934)
- Tue Dec 24 '13 4:19pm Option AIMPAC does not seem to work Vyacheslav (1133)
- Sat Dec 21 '13 7:42am Broken-symmetry HF and DFT. Pavlo Solntsev (1152)
- Fri Dec 20 '13 9:05am About PCM in Firefly Panwang Zhou (1083)
- Thu Dec 19 '13 8:02pm Script to run FF Pavlo Solntsev (1196)
- Thu Dec 19 '13 5:20pm Delaying switching to NR method Slawomir Janicki (1103)
- Thu Dec 19 '13 2:14am Command line not accepting parentheses in basis set library name Slawomir Janicki (968)
- Thu Dec 12 '13 8:07pm Problem with MRMP2/XMCQDPT2 Matthieu Sala (1080)
- Sat Dec 7 '13 2:30am MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 guilherme (1276)
- Fri Dec 6 '13 4:08pm Poor SCF convergence with re-read orbitals Slawomir Janicki (1103)
- Fri Dec 6 '13 0:14am Calculate of TDDFT guilherme (1049)
- Thu Dec 5 '13 2:52am Abort in MP2 gradients Slawomir Janicki (1052)
- Wed Dec 4 '13 8:00pm InfiniBand and 32/64-bit library Pavlo Solntsev (1188)
- Mon Dec 2 '13 7:51am ILLEGAL BASIS FUNCTION REQUESTED Siddheshwar Chopra (1077)
- Sat Nov 30 '13 10:47pm Problems with hessian guilherme (1030)
- Fri Nov 29 '13 3:43am NBO 6.0 Masoud Nahali (1332)
- Fri Nov 29 '13 5:01pm Re: NBO 6.0 Alex Granovsky (1237)
- Thu Nov 28 '13 7:53pm Any experience with cc-pV5Z without h-functions for 2nd row elements? Slawomir Janicki (1151) {1}
- Thu Nov 28 '13 3:34am Error with SODIIS=.T. Slawomir Janicki (1258)
- Sun Nov 24 '13 3:44am Are explicit correlation MP2 methods available in Firefly? Slawomir Janicki (1083)
- Sun Nov 24 '13 3:37am New external libraries with correlation consistent basis set available Slawomir Janicki (1667)
- Sat Nov 23 '13 6:36pm SCF convergency in UHF-DFT mode Alex Nest (1167)
- Thu Nov 21 '13 7:19am Error: GRADIENT IS AVAILABLE ONLY FOR RHF MP2 RUNS Leira Ruth A. F. (1065)
- Thu Nov 21 '13 1:21am p4_error: semget failed for setnum 0 guilherme (1423)
- Thu Nov 14 '13 3:26pm Help regarding and software for building Quantum dots Siddheshwar Chopra (1277)
- Wed Nov 13 '13 6:30pm Firefly documentation update Thomas Pijper (1293)
- Thu Oct 24 '13 5:36pm New Firefly's external basis set library files available Alex Granovsky (1422)
- Thu Oct 24 '13 3:32pm Cube output is not being generated Arshad Mehmood (1202)
- Tue Oct 22 '13 7:59am IS SCDFT CALCULATION POSSIBLE WITH FIREFLY8? Siddheshwar Chopra (1240)
- Mon Oct 21 '13 9:16am Memory allocation problem of XMCQDPT2 in Firefly8 Panwang Zhou (1369)
- Sat Oct 19 '13 0:31am Orbital projection after MCSCF and XMCQDPT2 procedure. Loic Joubert-Doriol (1323)
- Thu Oct 17 '13 5:35pm MEP (mininum energy paths) calculations Antonio Carlos Borin (1024)
- Wed Oct 16 '13 0:04am noncollinear spin polarization Masoud Nahali (1097)
- Fri Oct 11 '13 5:59pm Firefly 8.0.0 and MVAPICH2 Thomas Pijper (1313)
- Tue Oct 8 '13 6:04pm Problem in CPCM geometry optimization Arshad Mehmood (1262)
- Fri Oct 4 '13 9:38pm conical intersections Antonio Carlos Borin (1107)
- Wed Oct 2 '13 3:46pm Firefly documentation updated Thomas Pijper (1062)
- Mon Sep 30 '13 9:44am ERROR: BAD DELOCALIZED COORDINATES GENERATED!!!, Siddheshwar Chopra (1687)
- Sat Sep 28 '13 8:56am State-averaged CIS orbitals lello (1350)
- Fri Sep 27 '13 7:48pm Error: Fatal spin purity violation! lello (1096)
- Fri Sep 27 '13 4:29pm how to use parallel run the work aiyixin (1231)
- Fri Sep 27 '13 3:17pm it takes so long, when will it will converge? aiyixin (1218)
- Thu Sep 26 '13 10:18am geometry optimization for RESP aiyixin (1127)
- Wed Sep 25 '13 4:35pm conical intersection Antonio Carlos Borin (1207)
- Wed Sep 25 '13 4:09am geometry optimization for RESP aiyixin (1089)
- Mon Sep 23 '13 9:53am BP86 and TDDFT CODE, Fractional Atomic Coordinates Arshad Mehmood (1303)
- Sun Sep 22 '13 7:33pm XMCQDPT2 wavefunction Matthieu Sala (1089)
- Fri Sep 20 '13 5:42pm Problem in Geometry optimization Arshad Mehmood (1323)
- Sun Sep 15 '13 5:48pm openmpi-1.6.4 and mpich2 Antonio Carlos Borin (1316)
- Sat Sep 14 '13 3:52pm AVX, OpenCL, CUDA, FPGA SergeyKrupin (1339)
- Sat Sep 14 '13 3:08pm firefly8_linux_mpich2 Antonio Carlos Borin (1222)
- Fri Sep 13 '13 8:59pm Yes, actually download links work SergeyKrupin (1202)
- Fri Sep 13 '13 11:06am Downloads link is not accessible SergeyKrupin (1229)
- Mon Sep 9 '13 8:09am SAMPLE IS NOT GETTING OPTIMIZED AT ALL... Siddheshwar Chopra (1331)
- Thu Sep 5 '13 10:38pm Binding energy taherkhani (1756)
- Thu Sep 5 '13 3:43pm New major Firefly version 8.0.0 has been released to the public September 5, 2013 Alex Granovsky (1153)
- Tue Sep 3 '13 11:11pm CUDA Documentation Äîáðîìèð ÀÃòîÃîâ Êà ë÷åâñêè (1169)
- Sun Sep 1 '13 8:38pm scf problem David G. (1001)
- Sat Aug 24 '13 11:58am WRONG ECP David G. (1121)
- Thu Aug 22 '13 2:51pm Calculation of NBO Charges Amir Nasser Shamkhali (1008)
- Sun Aug 18 '13 11:54pm creation of wfn file Amir Nasser Shamkhali (1224)
- Thu Aug 15 '13 6:29pm to write the optimized geometry in a separate file Alisher (1368)
- Sat Aug 10 '13 6:13pm Plot orbitals Antonio Carlos Borin (1183)
- Wed Aug 7 '13 1:09pm Problem during the $cphf calculation Alexey Markin (1189)
- Wed Aug 7 '13 1:45am Workshop on Sustainable Software for Science: Practice and Experiences Alex Granovsky (1328)
- Tue Aug 6 '13 5:51pm DFT Functionals: what is the one most similar to the M062x? Enrico (1376)
- Thu Jul 18 '13 4:14pm THERE ARE ATOMS LESS THAN 0.100 APART Masoud Nahali (1453)
- Thu Jul 18 '13 2:56pm HOW TO ADD AN ELECTRON TO A SHEET...AND STUDY ITS INTERACTION WITH A FOREIGN MOLECULE..?? Siddheshwar Chopra (1205)
- Mon Jul 15 '13 1:32pm Fatal error : not enough memory to perform the requested task! Siddheshwar Chopra (1217)
- Sat Jul 13 '13 12:16pm How can i optimize crystal structure. K Chaitanya (1178)
- Tue Jul 9 '13 10:54pm Terminated normally but incomplete output Leira Ruth A. F. (1262)
- Fri Jul 5 '13 10:19am ERROR: BAD DELOCALIZED COORDINATES GENERATED!!! Siddheshwar Chopra (2598)
- Wed Jun 26 '13 2:08pm 'Abnormal Energy' obtained in MP4 single point energy calculation Xaiza (1355)
- Wed Jun 26 '13 11:25am How to calculate thermodynamical variables w.r.t. External Magnetic field variation?? Siddheshwar Chopra (1132)
- Mon Jun 24 '13 2:15pm How to Calculate magnetic properties using Firefly Manoj Kumar Sharma (1230)
- Sun Jun 23 '13 2:24am Updated Firefly v. 8.0.0 binaries Alex Granovsky (1294)
- Sat Jun 22 '13 12:02pm CALCULATIONS in SOLUTION model cielP (1231)
- Mon Jun 17 '13 12:20pm Transition dipole moment between excited states Corentin Poidevin (1278)
- Sat Jun 15 '13 7:29am An inquiry about GDIIS Leira Ruth A. F. (1171)
- Fri Jun 14 '13 11:00am Can we calculate Frequency dependent dielectric constant of any sample? Siddheshwar Chopra (1082)
- Thu Jun 6 '13 11:24pm Very time consuming job with 8 cores +HTT Fumihito Mohri (1382)
- Thu Jun 6 '13 3:18pm IRC FORWRD Problem Yura Vishnevskiy (1029)
- Fri May 31 '13 8:14pm How to locate the density of states information in o/p file?? Siddheshwar Chopra (1231)
- Fri May 31 '13 8:09pm Is there a single command to run HESSIAN+RAMAN? Siddheshwar Chopra (1366)
- Mon May 27 '13 10:31pm Output of the gradients during CI optimization Julia Endicott (1072)
- Mon May 27 '13 10:25pm MCSCF + PCM lello (1539)
- Mon May 27 '13 9:07pm Write all virtual orbitals to PUNCH file for MCSCF calculation Julia Endicott (1133)
- Mon May 27 '13 2:26am SCF cannot converge for B3LYP optimization of CoO cluster Jia Huo (1105)
- Fri May 24 '13 0:52am How to check atom sp-character from output file Leira Ruth A. F. (1225)
- Tue May 21 '13 10:09am Windows 7 is hibernating when FIREFLY is running.... Siddheshwar Chopra (1109)
- Mon May 20 '13 1:35pm Updated Firefly v. 8.0.0 binaries Alex Granovsky (1102)
- Fri May 17 '13 5:29pm AIMPAC problem (Firefly 8.0.0 RC, April 10, 2013) Anton Cherkasov (1205)
- Fri May 17 '13 4:15pm orbital selection for active space. natural orbitals and cityp=aldet/guga Solntsev Pasha (1136)
- Wed May 15 '13 10:55pm Problems with SA-MCSCF Geometry optimization lello (1065)
- Wed May 15 '13 5:05pm ISPIN filter for doublet states lello (1152)
- Wed May 15 '13 12:04pm Can we restart an improperly shut down calculation??? Siddheshwar Chopra (1180)
- Tue May 14 '13 2:51pm Punch virtual orbitals when RUNTYPE=OPTIMIZE lello (1161)
- Wed May 8 '13 11:50am Discontinuous energy curve from XMCQDPT2 results Panwang Zhou (1305)
- Wed May 8 '13 2:54am pbs file for a workstation ! Masoud Nahali (1313)
- Thu May 2 '13 9:16pm What properties can be extracted from TEMPERATURE dependent thermodynamical properties??? Siddheshwar Chopra (1296)
- Thu May 2 '13 3:13pm How to go about the ODD number of electron configuration? Siddheshwar Chopra (1126)
- Mon Apr 22 '13 4:31pm MP4(STDQ) with CUDA Ivan Fedyanin (1277)
- Sun Apr 21 '13 9:56pm Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Siddheshwar Chopra (1264)
- Sat Apr 20 '13 9:34pm HOMO-LUMO GAP CALCULATION DOUBT.... Siddheshwar Chopra (1350)
- Tue Apr 16 '13 7:02pm geometry optimization of the first excited state of the CH2NH2 free radical Patrick SK Pang (1290)
- Mon Apr 15 '13 4:18pm Initializing global P2P interface... init 3 failed Anton Cherkasov (1320)
- Sat Apr 13 '13 11:02am CIS / spin multiplicity of ground state not equal to 1 Patrick SK Pang (1259)
- Thu Apr 11 '13 4:03pm PES error: NOT ENOUGH PRIMITIVE INTERNAL COORDINATES Patrick SK Pang (977)
- Mon Apr 8 '13 11:05pm Some problems with Windows HPC 2008 Cluster (MSMPI) Roman Kroik (1861)
- Sun Mar 31 '13 6:46pm Problem with SCF after couple steps of geometry optimization Solntsev Pasha (1161)
- Thu Mar 28 '13 4:06pm Freezing of torsion and out-of-plane angles. Khimich (1122)
- Wed Mar 27 '13 7:05pm Excited state CASSCF dipole moments Matthieu Sala (1326)
- Wed Mar 27 '13 3:37pm Firefly 8 Antonio Carlos Borin (1394)
- Tue Mar 26 '13 4:02pm "Fatal error in MEMCI" while starting (16,16) or larger AS in CASSCF Roman Kroik (1062)
- Mon Mar 25 '13 1:42pm Bug under OS Windows Server 2012 Vyacheslav (1267)
- Wed Mar 13 '13 5:49pm Inconsistency in MP2 output? Pedro Silva (1155)
- Wed Mar 13 '13 5:00pm The 80 char per line limit Joao Rosa (1061)
- Wed Mar 13 '13 12:10pm Firefly's parallel calculation: can't get fully CPU load Alexey (1110)
- Tue Mar 12 '13 5:54pm visualisation molecular orbitals calculated by pm3 romm (1088)
- Fri Mar 8 '13 1:12am XMCQDPT2 and MRMP2 for ground state calculations Thomas (1424)
- Wed Mar 6 '13 1:00am Firefly on many nodes using MPI Ilia Solov'yov (1226)
- Sat Mar 2 '13 3:23pm Averaging states of different symmetries in the same run Antonio Carlos Borin (1342)
- Thu Feb 28 '13 11:56pm Some news concerning release of Firefly v. 8.0.0 Alex Granovsky (1135)
- Tue Feb 26 '13 10:21pm Excited states of different symmetries in the same input Antonio Carlos Borin (1179)
- Fri Feb 22 '13 2:52pm Is it possible to get HOMO-LUMO gap for a set of Temperature changes?? Siddheshwar Chopra (1060)
- Thu Feb 21 '13 3:27pm spherical , spherical basis sets Antonio Carlos Borin (1265)
- Mon Feb 18 '13 4:01pm Wrong excitation energies at MCSCF and XMCQDPT levels Antonio Carlos Borin (1210)
- Thu Feb 14 '13 4:56pm An error with Firfly8-TDDFT Fumihito Mohri (1322)
- Thu Feb 7 '13 3:22pm Absolutely turn off SCF to compute potential on CUBE from electrons which wavefunctions specified in MOREAD section Alex Nest (1052)
- Thu Feb 7 '13 12:58pm Can we perform SIMULATED ANNEALING IN FIREFLY8??? Siddheshwar Chopra (1258)
- Wed Feb 6 '13 10:56am How to get rid of Imaginary Frequencies..... Siddheshwar Chopra (1007)
- Wed Feb 6 '13 10:48am two or more basis sets in calculation Patrick SK Pang (1049)
- Mon Feb 4 '13 12:41pm Is there a Simple way to know HOMO-LUMO gap? Siddheshwar Chopra (2143)
- Mon Feb 4 '13 1:11am generating charge density maps in TDDFT Jonas Baltrusaitis (1040)
- Sun Feb 3 '13 1:18am PC-GAMESS to Generate *47 files Franklin Chen (1248)
- Sat Feb 2 '13 3:48am CPU utilization and possibility of running MP2 optimization for larger system using FF 8.0 Jia Huo (1052)
- Wed Jan 30 '13 7:27pm Firefly on Amazon EC2 with StarCluster SashaS (1064)
- Wed Jan 30 '13 6:40am What is XDLB? Siddheshwar Chopra (1072)
- Mon Jan 28 '13 3:15pm CUDA and XMCQDPT2. Is it reasonable to use? Roman Kroik (1071)
- Fri Jan 25 '13 5:33pm We are back online! Alex Granovsky (1049)
- Wed Jan 16 '13 0:28am MacMolPlt 7.4.4 Masoud Nahali (1112)
- Tue Jan 15 '13 9:18pm Wrong CRC in ff8_rc38_linux.rar Daniil Bratashov (1077)
- Tue Jan 15 '13 7:39pm Query Regarding CORRELATION CONSISTENT BASIS SETS.. Siddheshwar Chopra (1251)
- Tue Jan 15 '13 0:50am Error: ILLEGAL GENERAL BASIS FUNCTION REQUESTED Diver (1934)
- Fri Jan 11 '13 3:22pm Direct SCF vs conventional SCF Denis Zavelev (1148)
- Thu Jan 10 '13 3:29pm A problem about Mayer bond order jinzhao (1291)
- Thu Jan 10 '13 12:50pm CPU vs CUDA in DFT computations (new workstation choice) Denis Zavelev (1661)
- Tue Jan 8 '13 7:29am How to speed up the HESSIAN calculations Siddheshwar Chopra (1210)
- Sun Jan 6 '13 5:20pm $ECP format Masoud Nahali (1023)
- Sun Jan 6 '13 10:41am Memory problem of XMCQDPT2 Panwang Zhou (1374)
- Fri Jan 4 '13 6:08pm Input format Karsten (1541)
- Thu Jan 3 '13 0:51am negative bond order ! Masoud Nahali (1483)
- Wed Jan 2 '13 12:31pm ERROR:**** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... **** Siddheshwar Chopra (2428)
- Wed Jan 2 '13 11:31am ERROR:::: Has No exponent Definition... Siddheshwar Chopra (1452)
- Tue Jan 1 '13 4:00pm Firefly version 8.0.0 RC build # 7583 was posted today on the beta-test pages Alex Granovsky (2114)
- Tue Jan 1 '13 11:43am Error message on Firefly8 Siddheshwar Chopra (2312)
- Sat Dec 29 '12 5:09pm A problem in PCM/TDDFT (B3LYP1) Calculation Arshad Mehmood (1256)
- Thu Dec 27 '12 2:52pm Can we determine Electrical Conductivity of Molecules? Siddheshwar Chopra (1109)
- Thu Dec 27 '12 9:50am Adding the coordinates from the first Optimization run to the next calculation..... Siddheshwar Chopra (1061)
- Tue Dec 25 '12 4:17pm A Problem with 2D PES scan Yura Vishnevskiy (1899)
- Mon Dec 24 '12 8:10pm Adding Z-Matrix Input to FIREFLY8... Siddheshwar Chopra (1102)
- Mon Dec 24 '12 5:55am How to remove imaginary frequency in Firefly? Panwang Zhou (1200)
- Fri Dec 21 '12 5:15pm geometry optimization in the presence of electric field Patrick SK Pang (1216)
- Thu Dec 20 '12 11:43pm XMCQDPT2 and optimization through a numerical gradient Roman Kroik (933)
- Thu Dec 20 '12 6:27am How to use adjoining/remote computer's resources to share my program load? Siddheshwar Chopra (1133)
- Thu Dec 20 '12 Error: Failure to locate stationary point. Too many steps taken.. Siddheshwar Chopra (1210)
- Wed Dec 19 '12 4:45pm XMCQDPT2 dipoles, oscillator strengths and charge analysis Matthieu Sala (1120)
- Wed Dec 19 '12 12:14pm *** ERROR, ILLEGAL POINT GROUP=D6H CHOSEN. In Coronene molecule Siddheshwar Chopra (1319)
- Tue Dec 18 '12 11:04pm Program Terminate Because of Fatal Error Farid (1104)
- Tue Dec 18 '12 8:10am About MCSCF Frequency Panwang Zhou (1247)
- Mon Dec 17 '12 2:33pm Firefly8 on WEindows7...Virtual memory help needed. Siddheshwar Chopra (1108)
- Mon Dec 17 '12 2:05pm Is there a way to guess the symmetry of a cluster/molecule? Siddheshwar Chopra (1150)
- Wed Dec 12 '12 11:49am Pressure used for the thermochemical property calculation Patrick SK Pang (1209)
- Wed Dec 12 '12 9:35am VCD, VROA, ECD, ORD Serg (1623)
- Wed Dec 12 '12 0:43am DFT functionals - B3lyp* or OPBE Marcos Ribeiro (1034)
- Tue Dec 11 '12 7:14am Can/ how to discard AOINTS File before every new calculation? Siddheshwar Chopra (1204)
- Mon Dec 10 '12 4:56pm Can molecular dynamics calculations run in firefly8? Siddheshwar Chopra (1099)
- Sun Dec 9 '12 4:48pm Why is the first excited state equal to the third excited state? Mistakes in input files Patrick SK Pang (943)
- Sun Dec 9 '12 2:07am Optimization and NBO Calculation Masoud Nahali (1002)
- Sat Dec 8 '12 3:02pm Error message--- "THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES" THE VIBRATIONAL ANALYSIS IS NOT VALID !!! Siddheshwar Chopra (1450)
- Sat Dec 8 '12 12:48pm How to change the default pressure to other values in the Hessian calculaton? Patrick SK Pang (1365)
- Sat Dec 8 '12 0:33am Firefly 8 and GPU support Joseph (1249)
- Thu Dec 6 '12 3:32pm firefly ended abnormally in MCSCF run Mikhail (1177)
- Thu Dec 6 '12 1:10pm Are there any Specific basis sets for ions? Siddheshwar Chopra (1008)
- Tue Dec 4 '12 8:47pm Solvation models and COSMO in Firefly 8 Fabian (1608)
- Tue Dec 4 '12 12:23pm A correct way to avoid orbital reordering after SCF convergence Ivan Fedyanin (1150)
- Tue Dec 4 '12 6:57am Information regarding FIREFLY8 on Windows7... Siddheshwar Chopra (1251)
- Sun Dec 2 '12 3:38pm How to write a single BATCH file to run multiple batch files? Siddheshwar Chopra (938)
- Sun Dec 2 '12 11:29am NOREG Patrick SK Pang (1125)
- Tue Dec 4 '12 0:11am Re: NOREG Alex Granovsky (1325)
- Sat Dec 1 '12 7:58am firefly Gomathi (955)
- Sat Dec 1 '12 4:24am Free Software for reading the PES calculation Patrick SK Pang (1119)
- Fri Nov 30 '12 8:56pm Firefly crashes under Windows 7 but not XP Howard Leo (1033)
- Thu Nov 29 '12 9:41am Use of Firefly: Dr. Siddheshwar Chopra (1000)
- Wed Nov 28 '12 9:58pm Regarding firefly working on i3 processor Dr. Siddheshwar Chopra (1051)
- Wed Nov 28 '12 4:55am Geometry optimization of excited transtition state using CIS Patrick SK Pang (1142)
- Sat Nov 24 '12 7:52pm CIS first excited state input Patrick SK Pang (1219)
- Sat Nov 24 '12 7:21am CIS(D) input examples for excited state calculation Patrick SK Pang (981)
- Sun Nov 18 '12 9:34am Limitation CASSCF/Aldet? Solntsev Pasha (1428)
- Sun Nov 18 '12 4:31am Why is the multiplicity still equal to 1 when MULT=3 is set in a CASSCF calculation Patrick SK Pang (1140)
- Sat Nov 17 '12 0:39am Out of memory Sergey Matveev (1207)
- Fri Nov 16 '12 6:50am Abnormal termination during searching transition state Patrick SK Pang (2085)
- Wed Nov 14 '12 8:00pm ISC using XMCQDPT Solntsev Pasha (902)
- Tue Nov 13 '12 8:29pm Difference between FF7 and FF8 Eldar Mamin (1134)
- Mon Nov 12 '12 1:43pm Firefly v. 8.0.0 RC 34 build # 7450 for Mac OS X is available for testing Alex Granovsky (1185)
- Sat Nov 10 '12 3:40pm from Small to Large Basis set Diver (1986)
- Sat Nov 10 '12 2:48pm PCM/TDDFT Help Arshad Mehmood (1073)
- Fri Nov 9 '12 7:00am Runing Firefly8 Serg (1435)
- Wed Nov 7 '12 2:06pm Firefly v. 8.0.0 RC 34 build # 7450 is available for testing Alex Granovsky (1147)
- Wed Nov 7 '12 8:42am Conical Interaction Optimization Problem Panwang Zhou (1120)
- Thu Nov 1 '12 8:11pm coord=zmat and coord=unique in xmcqdpt2 input lead to different results Valentin Monev (1318)
- Thu Nov 1 '12 2:11am dynamical reaction coordinate Masoud Nahali (1050)
- Sun Oct 28 '12 6:49pm optimization of separate molecules connecting to each other Masoud Nahali (1069)
- Mon Oct 22 '12 7:55am About NSTATE, WSTATE and AVECOE in XMCQDPT2 Panwang Zhou (1333)
- Mon Oct 22 '12 1:00am COORD=CART Pierre TOMASINI (1296)
- Fri Oct 19 '12 3:52pm Error 0x00000040 (Unable to create/chdir to temporary working directory) Firefly 7.1.G/Linux/MPICH2 Denis Zavelev (2430)
- Mon Oct 15 '12 7:49pm a tutorial on how to select orbitals for active space using Firefly Valentin Monev (1480)
- Thu Oct 11 '12 7:11pm Preprocessing problem Solntsev Pasha (1278)
- Wed Oct 10 '12 11:34pm Firefly v. 8.0.0 RC 33 build # 7420 is available for testing Alex Granovsky (1246)
- Wed Oct 10 '12 4:21pm Interpreting thermochemical output Adebayo A. Adeniyi (2536) {2}
- Mon Oct 8 '12 6:46pm Minimum number of NSTATE required in MCSCF calculation Patrick SK Pang (1132)
- Mon Oct 8 '12 6:33pm MCSCF calculation with and without state averaging / merits and drawbacks Patrick SK Pang (1160)
- Fri Oct 5 '12 7:58pm MCQDPT *** ERROR *** IN PARALLEL MODE *** ERROR *** Patrick SK Pang (1143)
- Fri Oct 5 '12 1:26pm Numerical gradients and CASSCF/XMQDPT2 Thomas (1015)
- Wed Oct 3 '12 4:53pm NBO in Firefly Serge Pisarev (1220)
- Wed Oct 3 '12 2:20pm Problem of charge and multiplicity in mp2 calculation Adebayo A. Adeniyi (1233)
- Wed Oct 3 '12 12:11pm FOOF torsional potential Alexey Nikitin (945)
- Tue Oct 2 '12 6:59am Some questions about MCQDPT theory Solntsev Pasha (1190)
- Tue Oct 2 '12 1:30am Morokuma calculations James Mao (1042)
- Mon Oct 1 '12 1:02pm interaction between an electric field of circularly polarized light and a molecule Patrick SK Pang (1276)
- Sun Sep 30 '12 12:58pm Firefly v. 8.0.0 RC 32 build # 7398 is available for testing Alex Granovsky (1217)
- Sat Sep 29 '12 12:20pm Molecule dissociation Serzhan (1175)
- Fri Sep 28 '12 11:21am mp2 calculation and memory problem. samback (1321)
- Fri Sep 28 '12 10:21am 2D Relaxed Surface Scan with MCSCF and XMCQDPT2 Panwang Zhou (1389)
- Thu Sep 27 '12 5:26am basis specification for each atom samback (993)
- Wed Sep 26 '12 11:04am Start Orbitals for MCSCF Panwang Zhou (1140)
- Tue Sep 25 '12 9:57am Lack of force constants for bending vibrations in the output file Vyacheslav (972)
- Thu Sep 20 '12 4:23pm regression in B3LYP with rc30/rc31 Daniil Bratashov (996)
- Thu Sep 20 '12 2:13pm Firefly v. 8.0.0 RC 31 build # 7346 is available for testing Alex Granovsky (1202)
- Mon Sep 17 '12 4:21pm MAXIMUM RESPONSE ERROR and restart / analytic Hessian calculation-solver=DIIS Patrick SK Pang (1206)
- Mon Sep 17 '12 3:21pm Firefly v. 8.0.0 RC 30 build # 7341 is available for testing Alex Granovsky (1072)
- Sun Sep 16 '12 7:15am MP2 Natural orbitals for non RHF? Solntsev Pasha (1210)
- Sat Sep 15 '12 1:46pm Speeding up ALTTRF during XMCQDPT2 calculations Thomas (1231)
- Wed Sep 12 '12 5:49pm Some more news for beta-testers Alex Granovsky (1156)
- Mon Sep 10 '12 5:23pm Testing the Firefly v.8 RC build #7317 against v.7.1.G build #5618 in NT MPICH SMP variant Serge Pisarev (1170)
- Fri Sep 7 '12 3:25pm Error concerning " FAILURE TO LOCATE STATIONARY POINT" Danas (1061)
- Fri Sep 7 '12 10:39am Firefly8 parallel (MPICH) does not work - SOLVED Dmitry (1092)
- Tue Sep 4 '12 7:19pm Insufficient memory in analytic Hessian calculation Patrick SK Pang (990)
- Sun Sep 2 '12 7:20pm Interstate crossing in FIREFLY Diver (1271)
- Fri Aug 31 '12 9:53pm $smp, $p2p,... parallel options for Firefly 8 Pablo Vitoria (1127)
- Fri Aug 31 '12 3:32pm Very strange UHF Chlorine energy obained by Firefly under cc-PV5Z basis ganymede (1260)
- Thu Aug 30 '12 3:24pm Some news on public beta test program, Firefly version 8.0.0 RC Alex Granovsky (1289)
- Wed Aug 29 '12 7:37pm CUDA Runtime Extension Error? Farid (1407)
- Wed Aug 29 '12 4:12am P2P interface library error Farid (1189)
- Mon Aug 27 '12 8:09pm CASSCF with ECP signal 11 problem Solntsev Pasha (1282)
- Mon Aug 27 '12 5:37pm AMD Bulldozer keywords/settings Chrisof Holzer (1258)
- Sat Aug 18 '12 5:49pm Raman tensor and raman activity calculation Siarhei (1598)
- Thu Aug 16 '12 10:36pm Trying to run firefly on 550TiNvidia GPU Eduardo Lemos de Sa (1289)
- Thu Aug 16 '12 1:38pm The energy shifts in XMCQDPT calculation. Serzhan (1337)
- Wed Aug 15 '12 5:02pm Failure while optimizing Danas (1209)
- Sun Aug 12 '12 10:29pm TUTORIAL. Configuration of Firelfy 8 to run with OpenMPI. Solntsev Pasha (1357)
- Fri Aug 10 '12 6:19pm FF with OpenMPI: Segmentation fault (core dumped) Eldar Mamin (1936)
- Sun Aug 5 '12 1:16am Version out of date, so it says Formslip (1385)
- Sat Aug 4 '12 11:33pm Increase the number of spheres in the PCM Alexandr (1072)
- Wed Aug 1 '12 5:01pm memory availability ! Masoud Nahali (1004)
- Wed Aug 1 '12 2:21am Error is some BENCH tests Brian Duke (977)
- Mon Jul 30 '12 7:17pm New DFT functionals Balazs Komjati (1051)
- Sun Jul 29 '12 7:29pm active logical cores Masoud Nahali (903)
- Sun Jul 29 '12 5:47am How to use Firefly 8.0.0 to do a numerical gradients optimization? ganymede (1027)
- Thu Jul 26 '12 6:54pm cannot execute the executable Eldar Mamin (1098)
- Thu Jul 26 '12 7:10am Probably a bug in build #7181 or problem with parameters Solntsev Pasha (1062)
- Wed Jul 25 '12 9:01pm The public beta test program for Firefly version 8.0.0 RC is now open! Alex Granovsky (890)
- Sun Jul 22 '12 6:06pm MacMolPlt does not work with Firefly output anymore? Dmitry (1248)
- Fri Jul 20 '12 7:06am CI VECTORS PRINTOUT for FF8 build 7049 Solntsev Pasha (1010)
- Thu Jun 28 '12 2:22pm MCSCF convergence problem manoj (1173)
- Mon Jun 25 '12 10:08am Interpretation of spin-orbit calculations Shurick (1253)
- Tue Jun 19 '12 4:10am ILLEGAL GENERAL BASIS FUNCTION REQUESTED. Ritesh (1551)
- Tue Jun 19 '12 3:29am Value for ISTSYM Solntsev Pasha (1105)
- Sun Jun 17 '12 5:32am problem in finding the charge density Gomathi (1124)
- Thu Jun 14 '12 6:39am CASSCF and memory. Once again. Solntsev Pasha (1034)
- Tue Jun 5 '12 5:32pm problem in optimizing the geometry Gomathi (1218)
- Fri Jun 1 '12 9:27am Strategies for locating equilibrium geometry David (1384)
- Fri Jun 1 '12 1:57am SCF convergence and relaxation (a minor comment) ! Masoud Nahali (1927)
- Tue May 22 '12 2:37pm Problem with transition metal complex optimization pruthvish (1383)
- Mon May 14 '12 1:33pm Problems with orbitals reading Milanovsky (2400)
- Tue May 8 '12 11:28pm Problem with parallel execution pruthvish (1158)
- Mon May 7 '12 4:55pm Dissociation of H2CO3 William Decker (1200)
- Tue Apr 24 '12 12:58pm Imaginary Frequency for the suggested stable geometry Adebayo A. Adeniyi (1121)
- Sun Apr 22 '12 1:30pm relaxed surface scan, error Slava (1275)
- Fri Apr 20 '12 4:11pm About the conical intersection optimization Panwang Zhou (1004)
- Sun Apr 15 '12 5:32pm Is it possible to define 2 or more bases for 1 atom type in BASIS.LIB? Wibren Oosterbaan (1076)
- Fri Apr 13 '12 5:40pm Error: non positive-defined subspace TD matrix! Solntsev Pasha (1028)
- Tue Apr 10 '12 11:36am SCF convergence problems krystel (1132)
- Thu Mar 29 '12 2:29am TDDFT with ECP Solntsev Pasha (1132)
- Tue Mar 27 '12 10:19am Restarting VIbrational Calculation when $FORCE has been omitted David (1784)
- Sat Mar 24 '12 10:57pm Ga-OH2 system with ECP for Ga Vladislav Ivanistsev (1201)
- Sat Mar 24 '12 5:49am SCF Convergence Problem in a single energy calculation Gilbert_Guo (1128)
- Thu Mar 22 '12 5:59pm Update for DFT-D testers Alex Granovsky (1292)
- Mon Mar 19 '12 4:10pm SCF convergence problems for CdS nanocluster in DFT-BLYP framework eburresi (1179)
- Sat Mar 10 '12 5:34pm SCMCF convergence problems Andrey (1531)
- Thu Mar 8 '12 5:44am Spin Contamination reggie (1219)
- Wed Mar 7 '12 1:40pm Gaussian Input File reggie (1104)
- Sun Mar 4 '12 9:42am Abstract Modification gensz (1327)
- Sat Mar 3 '12 5:25pm DFT-D Alex Granovsky (1326)
- Thu Mar 1 '12 6:20pm Want to increase memory kaushik hatua (1148)
- Tue Feb 28 '12 4:12pm Free-radical optimization in Mp2 gensz (1126)
- Mon Feb 27 '12 4:42pm WF identification after MCSCF calculations Andrey (1075)
- Mon Feb 27 '12 5:20am how to increase memory in MP2 run kaushik hatua (1054)
- Sun Feb 26 '12 6:31pm Monomer Structure is distorted during the single point run for Morokuma analysis manoj (1407)
- Fri Feb 24 '12 8:43am Multiplicity gensz (1132)
- Tue Feb 21 '12 1:49pm MCSCF calculations stop without any message Mikhail (1006)
- Tue Feb 21 '12 9:01am how to exclude certain frequencies Eldar Mamin (1036)
- Mon Feb 20 '12 11:30pm TS in a Isomerization with transition metals. martha barajas (1054)
- Sat Feb 18 '12 0:51am SCF Convergence Problem during the Morokuma Decomposition Analysis manoj (2017)
- Fri Feb 17 '12 9:41pm Preferred Method with Firefly for Exploring Charge Density and Resonance with Substituted Aromatics Thomas Patko (1130)
- Thu Feb 16 '12 3:14am TS in a Isomerization with transition metals. martha barajas (1363)
- Tue Feb 14 '12 5:34am FATAL ERROR OPENING FILE BASIS.LIB kaushik hatua (1019)
- Tue Feb 14 '12 4:29am irc calculation gensz (1173)
- Tue Feb 14 '12 4:26am G2MP2 calculation gensz (1240)
- Mon Feb 13 '12 7:02pm ILLEGAL BASIS FUNCTION REQUESTED gensz (1111)
- Mon Feb 13 '12 MP2/6-311G** gensz (1569)
- Mon Feb 13 '12 8:21am How to calculate Gibbs-free energy, enthalpy and entropy change in firefly? gensz (1889)
- Thu Feb 9 '12 5:51pm Limit on number of cores Vyacheslav (1354)
- Thu Feb 9 '12 5:48pm Memory shortage Vyacheslav (1328)
- Sat Feb 4 '12 7:52pm mpich fully STATICALLY linked version of firefly Slava (1044)
- Fri Jan 27 '12 9:43pm question about FORCE input Eldar Mamin (936)
- Mon Jan 23 '12 vibratinal analysis Eldar Mamin (996)
- Thu Jan 19 '12 8:14am Maple interface to Firefly Andriy Zhugayevych (1177)
- Fri Jan 13 '12 9:30am The question about the memory usage of Firefly Gilbert_Guo (1210)
- Fri Jan 13 '12 3:58am ATTEMPTING A BOGUS READ OF A DAF RECORD andy yang (2066)
- Wed Jan 11 '12 7:51pm Interpretation of CASSCF/XMCQDPT results Gena (2145)
- Mon Dec 19 '11 2:09pm Question about analytical/numerical DFT hessian Marco Lombardo (1699)
- Sat Dec 17 '11 2:54pm libmpich.so.1.0 missing makhyoun (1279)
- Sat Dec 10 '11 4:34am Firefly 8 beta (openmpi) crashes while performing PCM calculation Gena (1397)
- Fri Dec 2 '11 3:10pm wrong oscillator strengths for high symmetry molecules in TDDFT calculation Andrii Kulinich (1345)
- Wed Nov 23 '11 2:41pm Freezing multiplicity of parts or smth like this... Alex Nest (1593)
- Sun Nov 20 '11 10:54am MPW1K? Peter Jarowski (1220)
- Mon Nov 21 '11 1:01pm Re: MPW1K? Alex Granovsky (1070)
- Thu Nov 17 '11 8:29pm IFDMOD Peter Jarowski (942)
- Sun Nov 20 '11 2:07pm Re: IFDMOD Luca Maidich (891)
- Tue Nov 15 '11 1:20pm Does openmpi-1.4.1 fit FireFly Eldar Mamin (1199)
- Mon Nov 14 '11 3:26pm XMCQDPT calculation on firefly makhyoun (1104)
- Sat Nov 12 '11 0:04am Queuing SCript for Firefly on Linux Peter Jarowski (1290)
- Tue Nov 8 '11 1:38pm TOTAL ENERGY DISTRIBUTION MATRIX M Siarhei (1026)
- Mon Nov 7 '11 4:28pm about Hammett equation Gomathi (1009)
- Fri Nov 4 '11 5:19pm 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux Peter Jarowski (1412)
- Fri Nov 4 '11 1:15am Calculations on periodic molecules/unit cells Thomas H. (1201)
- Wed Nov 2 '11 3:08pm Comparison of computing time Intel Nehalem vs. AMD Opteron || Linux vs. Windows 7 Thomas H. (1152)
- Mon Oct 31 '11 0:28am The huge energy of INITIAL GUESS ORBITALS Alexandr (1118)
- Sat Oct 29 '11 1:39pm MCSCF CALCULATIONS OF ACETILENE + O3 Alex Maiorov (1479)
- Thu Oct 20 '11 8:10am BSSE + ECP problem Alex Nest (1193)
- Fri Oct 7 '11 12:52pm SCF Convergence Problem in modelling Ag cluster Davide Vanossi (1266)
- Fri Oct 7 '11 2:56am Calculation of solvation energy including CAV and DISREP Patrick SK Pang (1411)
- Tue Oct 4 '11 6:44am SA-CASSCF(4,4) two configuration in an one state and XMCQDPT..... Solntsev Pasha (1252)
- Tue Oct 4 '11 6:04am Symmetry at MCSCF. Solntsev Pasha (1147)
- Sat Oct 1 '11 2:34am aug-cc-pVTZ basis set xjmao (1982)
- Sat Sep 24 '11 7:13pm moread error Jonas Baltrusaitis (1424)
- Wed Sep 14 '11 5:04pm Finite Field Calculation in MP4 kaushik hatua (917)
- Sat Sep 10 '11 9:03pm Constrains for dihedrals in geometry optimization Pavel (1792)
- Fri Sep 9 '11 8:56pm TDDFT gradients and FF 8.0.0 Ron Bakus (1177)
- Wed Sep 7 '11 3:01pm error - kill firefly process romm (1596)
- Mon Aug 29 '11 1:24pm CASSCF active space problem Thomas (2272)
- Sat Aug 27 '11 5:40pm New Drag and Drop Run Applications for Mac Thomas Patko (1104)
- Thu Aug 25 '11 4:44pm Periodic boundary conditions Andriy Zhugayevych (2599)
- Wed Aug 24 '11 5:19am Bond Energy Decomposition Scheme Sebastian (2466)
- Sun Aug 21 '11 2:16am About MCQDPT.... Solntsev Pasha (1232)
- Sun Aug 21 '11 2:09am Once again about XMCQDPT Solntsev Pasha (1308)
- Fri Aug 19 '11 6:43pm Once again about XMCQDPT Solntsev Pasha (1296)
- Fri Aug 12 '11 7:59am Atomic Basis Set Mikhail Altaisky (1165)
- Thu Aug 4 '11 12:00pm Wiberg bond index Bahjat Saeed (1283)
- Thu Aug 4 '11 2:17am How to use one electron potentials or capping potentials in Firefly Amir Nasser Shamkhali (1197)
- Tue Aug 2 '11 3:26am How to produce output in machine-easy-readable format, e.g. binary? Andriy Zhugayevych (1257)
- Mon Aug 1 '11 9:59am CASPT2 Calculation Suranjan Shil (1386)
- Thu Jul 28 '11 3:12pm problem with sadpoint search Eldar Mamin (1319)
- Tue Jul 26 '11 7:59pm Transformation Firefly IR intensities to material property values (e. g. like absorption coefficient in 1/cm or 1/(cm*mol)) Thomas H. (1396)
- Fri Jul 22 '11 4:23pm Some information on what to expect (and what not to expect) in the Firefly version 8.0.0 Alex Granovsky (1942)
- Thu Jul 21 '11 11:57am NRT and steric analysis Sultana Bedoura (1039)
- Mon Jul 18 '11 6:52pm Please Help me understand why GPU utilization is ZERO Alain Igban (1233)
- Mon Jul 18 '11 6:15pm What is NSERCH? Alain Igban (1120)
- Sat Jul 16 '11 8:15am linear bends, DLC and relaxed scan Jonas Baltrusaitis (1042)
- Wed Jul 13 '11 4:51am TDDFT gradients Jonas Baltrusaitis (970)
- Tue Jul 12 '11 3:21pm Higher angular momentum Gaussian Functions in the future FireFly ganymede (916)
- Sun Jul 10 '11 7:54am $LIBE Roundoff problems Alexander V. Malutin (1187)
- Sat Jul 9 '11 11:31pm mcscf energy with different numbers of roots mark huntress (964)
- Fri Jul 8 '11 10:19am Block Localization wavefunction (BLW) Sultana Bedoura (1120)
- Mon Jul 4 '11 6:56pm failure to find "input" file mark huntress (1789)
- Sun Jul 3 '11 4:45am absorption/emission MCSCF (again) Jonas Baltrusaitis (1265)
- Fri Jul 1 '11 3:01pm One more little feature request Vladimir A. Mironov (1080)
- Thu Jun 30 '11 10:45pm Additional improvements for a next version of Firefly Thomas (1062)
- Sat Jun 25 '11 7:36pm IRC Calculation Lucas (1090)
- Thu Jun 23 '11 4:34pm strange problem with IFRZAT Denis Zavelev (1290)
- Sat Jun 18 '11 7:10pm hessian job Eldar Mamin (1159)
- Thu Jun 16 '11 1:12pm tight SCF Masoud Nahali (1107)
- Sat Jun 11 '11 1:56pm Some confusion about the analytic gradient techniques in FireFly?, ganymede (1276)
- Fri Jun 10 '11 4:54am Planned improvements to Firefly 8.0 and CUDA extension? Ron Bakus (1231)
- Wed Jun 8 '11 5:04am How to define the VDW radius of atoms in input file? Gilbert_Guo (1207)
- Tue Jun 7 '11 9:42pm Article on XMCQDPT theory Alex Granovsky (1280)
- Mon Jun 6 '11 5:35pm Problem in parallel mode (iMPI 3.2.2) Alexey Terent'ev (2043)
- Sun Jun 5 '11 7:13am Hessian at MCSSCF level of theory. Solntsev Pasha (1234)
- Sun Jun 5 '11 5:37am ILLEGAL GENERAL BASIS FUNCTION REQUESTED ganymede (2128)
- Thu Jun 2 '11 3:19pm Suggestions on minor improvements - thanks for your comments Alex Granovsky (1638)
- Thu Jun 2 '11 11:27am Huckel routine seems to freeze Luca Maidich (1153)
- Mon May 30 '11 9:58am Structure of PUNCH file Mikhail Altaisky (1051)
- Sun May 29 '11 5:11pm H_eff in XMCQDPT (1141)
- Mon May 23 '11 7:15am Probably bug? Solntsev Pasha (1083)
- Thu May 12 '11 1:58pm regarding PC Gomathi (1144)
- Wed May 11 '11 2:13pm FSF: fatal error no. 0x00000020 in sub SEQOPN on unit 90 Pedro Silva (1243)
- Sat May 7 '11 1:48pm Hardware problem Gena (1032)
- Thu May 5 '11 0:20am Different frequency obtained by hessian calculation of the same molecule on different programs Enrico (3360)
- Wed May 4 '11 6:36am Calcium, anions and diffuses functions. Philippe Moussette (1075)
- Mon May 2 '11 1:40pm Another Suggestions about CBS methods and Linear dependency problem David G. (1254)
- Mon May 2 '11 11:26am Improving RDTDVEC in Firefly 8.0 Pedro Silva (1025)
- Wed Apr 27 '11 9:59pm Decrease of CPU utilization Pavel Butrimov (1203)
- Sat Apr 23 '11 10:17am Recommended Hardware for doing calculations of optimizition, energy for oligopeptides Alain Igban (1157)
- Wed Apr 20 '11 2:08pm Another minor suggestion for v. 8.0 (1184)
- Tue Apr 19 '11 6:01pm suggestion for FF8 (surface scan) David G. (1173)
- Mon Apr 18 '11 4:59pm Another suggestion.... Pedro Silva (1080)
- Sun Apr 17 '11 10:46pm a minor suggestion for Firefly 8.0 Masoud Nahali (1123)
- Fri Apr 15 '11 8:23pm Suggestions for the new FF version. Solntsev Pasha (1019)
- Wed Apr 13 '11 4:41pm suggestion for Firefly 8.0 B. Koa (1004)
- Wed Apr 13 '11 1:23pm Minor suggestion for New version of Firefly (CBS) David G. (1093)
- Mon Apr 11 '11 9:01pm Non positive-defined subspace TD matrix error in triplet TDHF Calculation Shane Stevens (1019)
- Sat Apr 9 '11 4:20am Need help to develop datagam. Solntsev Pasha (1082)
- Fri Apr 8 '11 11:17pm some suggestions for new version of Firefly Masoud Nahali (1010)
- Fri Apr 8 '11 11:02pm New Version of firefly: requested modifications Amir Nasser Shamkhali (1079)
- Fri Apr 8 '11 8:13pm Firefly version 8.0.0 - suggested minor enhancements. Roman Zubatyuk (1312)
- Fri Apr 8 '11 8:37am The trouble with the location of temporary files when I run firefly.mvapich on Chebyshev. Khimich (1169)
- Fri Apr 1 '11 0:13am SCF convergence problem Amir Nasser Shamkhali (1294)
- Tue Mar 29 '11 6:58pm My contribution in April Fools' Day Vyacheslav (1252)
- Tue Mar 29 '11 4:39pm SBKJC David G. (1098)
- Fri Apr 1 '11 3:48am Re: SBKJC Amir Nasser Shamkhali (1923)
- Sat Mar 26 '11 5:26pm problematic SCF convergence Masoud Nahali (1113)
- Fri Mar 25 '11 5:58pm CASSCF optimized orbitals are not orthogonal for XMCQDPT Gena (1006)
- Wed Mar 23 '11 10:53am States at CASSCF geometry optimization. Khimich (1020)
- Tue Mar 22 '11 6:41pm IRC in DLCs with frozen atoms or coords - is this possible? Denis Zavelev (867)
- Mon Mar 21 '11 9:44pm Firefly memory distribute Ivan (1031)
- Mon Mar 21 '11 5:14pm How practically to use given tables VIBRATIONAL-ENTROPY DECOMPOSITION ?, Alexandr (1092)
- Fri Mar 18 '11 2:01pm Problematic CASSCF convergence with higher states Thomas (810)
- Tue Mar 15 '11 11:41am How the electronic density for single atoms can be calculated with PC GAMESS ? Mikhail Altaisky (1127)
- Sat Mar 12 '11 7:11pm NORB David G. (1043)
- Sun Mar 13 '11 1:55am Re: NORB Amir Nasser Shamkhali (1065)
- Mon Mar 7 '11 4:15pm huge punch file Masoud Nahali (1055)
- Tue Mar 1 '11 7:19pm How to interpret data VIBRATIONAL-ENTROPY DECOMPOSITION? Alexandr (1308)
- Sun Feb 27 '11 2:02pm dihedral scan with the use of dlc's, structure deformation at the first step Slava (839)
- Sun Feb 27 '11 8:18am CASSCF dave (1016)
- Mon Feb 28 '11 10:05pm Re: CASSCF Amir Nasser Shamkhali (810)
- Sat Feb 26 '11 9:02pm Some problem with MCSCF calculation Khimich (998)
- Fri Feb 25 '11 11:47pm Slow convergence of structural optimization Amir Nasser Shamkhali (1012)
- Fri Feb 25 '11 2:49pm Under OS Server 2008 the out-file remains unchanged until the end of the calculation Vyacheslav (968)
- Fri Feb 25 '11 12:09pm Long time optimization Khimich (849)
- Fri Feb 25 '11 7:54am CUDA :: GTX 460 error for 7.1G version yeng-tseng (2216)
- Fri Feb 25 '11 0:37am Interpretation SAP coefficients Alexandr (1359)
- Thu Feb 24 '11 11:55pm s-squared Masoud Nahali (1097)
- Tue Feb 8 '11 10:58pm frequencies in MCSCF Jonas Baltrusaitis (1080)
- Tue Feb 8 '11 3:57pm Hessian calculation using SA-CASSCF with symmetry Thomas (2124)
- Mon Feb 7 '11 9:38pm Clarification about basis sets and ECPs Luca Maidich (1328)
- Mon Feb 7 '11 5:38pm BAD DELOCALIZED COORDINATES Masoud Nahali (1506)
- Sun Feb 6 '11 0:29am procprg file in combination with SGE Jonas Baltrusaitis (995)
- Mon Jan 31 '11 1:14am MCSCF state tracking question Thomas (1081)
- Sun Jan 30 '11 1:54pm $IRC keyword definition Luca Maidich (1286)
- Sun Jan 30 '11 1:29pm problem when runing Firefly in parelell (mpich2) Slava (1164)
- Fri Jan 28 '11 6:24pm mpich-mx-1.2.7..7-gcc.i386 Eldar Mamin (1153)
- Fri Jan 28 '11 7:27am ICHARG in transition metal (III) complexes DamianB (1248)
- Thu Jan 27 '11 10:15pm Breaking the bond of molecule in IRC run Pavel Butrimov (1140)
- Tue Jan 25 '11 4:41pm NCONV Masoud Nahali (1049)
- Fri Jan 28 '11 3:10pm Re: NCONV Andrei V Scherbinin (940)
- Fri Jan 28 '11 6:03pm Re^2: NCONV Masoud Nahali (904)
- Fri Jan 28 '11 7:00pm Re^3: NCONV Andrei V Scherbinin (904)
- Mon Jan 31 '11 9:46pm Re^4: NCONV Alex Granovsky (1171)
- Mon Jan 24 '11 9:51pm Breaking the bond of molecule in IRC run Pavel Butrimov (944)
- Sun Jan 23 '11 5:23pm SCF convergence Masoud Nahali (1043)
- Sat Jan 22 '11 1:02am What criterion of comparison of structures by means of Chemcraft?, Alexandr (1450)
- Fri Jan 21 '11 4:59pm ECP Basis set in external file Denis Zavelev (1806)
- Thu Jan 20 '11 0:15am How to consider HARMONIC ZERO POINT ENERGY? Alexandr (1167)
- Tue Jan 11 '11 0:15am linear dependence and gradient out of range errors David G. (2330)
- Sun Jan 9 '11 8:55pm runtyp=hessian and PCM Alexandr (1959)
- Sat Jan 8 '11 4:58am NO $ECP GROUP FOUND FOR ECP=READ B. Koa (1672)
- Sat Jan 8 '11 3:18am z-matrix format and DLC David G. (2573)
- Thu Jan 6 '11 6:56pm CPU ALLOTMENT? Alexandr (2630)
- Wed Jan 5 '11 11:00pm Firefly with CUDA-enabled MP4 code is now available for Linux Alex Granovsky (14277)
- Wed Jan 5 '11 9:02am Settings for FF over Intel MPI with InfiniBand adapters. Solntsev Pasha (2686)
- Sun Jan 2 '11 3:19pm CBS David G. (1329)
- Wed Jan 5 '11 12:14pm Re: CBS Alex Granovsky (1250)
- Mon Dec 27 '10 1:01pm Firefly 8.0.0 CUDA on GTX460 Jeff Johns (2771)
- Fri Dec 24 '10 11:23pm Where KDIAG in the group $GUESS? Alexandr (1180)
- Wed Dec 22 '10 11:25pm PCM and the radius of the spheres Alexandr (1443)
- Tue Dec 21 '10 8:24pm Firefly 7.1.G/Linux Signal 7 caught issue - patch is now available Alex Granovsky (1670)
- Mon Dec 20 '10 7:21pm fixing the position of atoms and partial hessian analysis David G. (1328)
- Mon Dec 20 '10 4:06pm Additional XMCQDPT questions Thomas (1270)
- Sat Dec 18 '10 3:33am about DLC Gomathi (1055)
- Wed Dec 15 '10 3:53pm Speeding-up optimization and vibrational analysis Danas (3535)
- Wed Dec 15 '10 0:08am reading a line Masoud Nahali (1367)
- Sat Dec 11 '10 10:16am Coulomb integrals in the basis of molecular orbitals Dmitry (1035)
- Thu Dec 9 '10 3:38am RPES scan initial coordinates sei higahsiya (1100)
- Wed Dec 8 '10 8:37pm Dissociation energy of diatomic molecules David G. (1536)
- Tue Dec 7 '10 9:03am State-averaged CASSCF. Solntsev Pasha (1400)
- Tue Dec 7 '10 7:16am Different bases for specific atoms tanggo81 (1276)
- Sun Dec 5 '10 8:48pm CUDA on SMP running in parallel Alexander (1591)
- Wed Dec 1 '10 6:05am about TS search Gomathi (1034)
- Tue Nov 30 '10 12:18pm Performance Wohlschlager Christian (963)
- Mon Nov 29 '10 11:47pm disable SOSCF during MCSCF Jonas Baltrusaitis (1306)
- Sat Nov 27 '10 12:36pm Linux and Firefly Wohlschlager Christian (1335)
- Wed Nov 24 '10 6:37pm Fico Error of "Unable to create/chdir to temporary working directory" Gang Lv (5572)
- Tue Nov 23 '10 5:36pm broken symmetry during MCSCF Jonas Baltrusaitis (2154)
- Thu Nov 18 '10 3:51pm Fock matrix in the basis of molecular orbitals Dmitry (1009)
- Tue Nov 16 '10 7:36pm Memory for CASSCF(8,8) Solntsev Pasha (1372)
- Tue Nov 16 '10 8:50am how to set temperature in input file? Mahesh Bhatt (1294)
- Mon Nov 15 '10 2:51pm ERROR: UNABLE TO PROJECT DLC! Yura Vishnevskiy (1309)
- Mon Nov 15 '10 12:24pm pcm solvnt with water Mahesh Bhatt (2101)
- Sun Nov 14 '10 2:31pm How to calculate zero point energies for molecules or clusters using pcgamess/firefly? Mahesh Bhatt (1406)
- Fri Nov 12 '10 11:16pm Half-core-hole calculation with Firefly Gregor Kladnik (1120)
- Wed Nov 10 '10 10:25pm Geometry optimization with artifitial restrictions for part of molecule Pavel Semenyuk (1271)
- Thu Nov 4 '10 7:50pm Error in calculation on two processors Eldar Mamin (1219)
- Mon Nov 1 '10 9:54pm Using ZMT for diatomic calculations. Grigory (1302)
- Mon Nov 1 '10 12:02pm New feature in Aimall Vyacheslav (1252)
- Thu Oct 28 '10 7:05am Erroneous hessian with PCM. Pavel Strashnov (1293)
- Tue Oct 26 '10 1:10pm Tesla c2050 GadievRadik (1187)
- Tue Oct 26 '10 7:30am problem in finding the TS Gomathi (1013)
- Fri Oct 22 '10 10:59am How to run FF using external basis.lib with ECP basis? Vyacheslav (1109)
- Wed Oct 20 '10 3:39am MCSCF. How to get more speed? Solntsev Pasha (1112)
- Tue Oct 19 '10 3:42am CD with MCSCF Jonas Baltrusaitis (1086)
- Mon Oct 18 '10 1:23am CASSCF/MCQDPT input files questions Thomas (1190) {1}
- Sun Oct 17 '10 2:16pm view/edit an input file which includes external basis sets and ECPs B. Koa (1050)
- Thu Oct 14 '10 11:58pm Problem with more then 1 node. Solntsev Pasha (1198)
- Thu Oct 14 '10 1:29pm Low CPU Utilization on 1 of cluster nodes. Olga (1090)
- Thu Oct 14 '10 12:29pm Vibrational frequencies for open shell systems Amir Nasser Shamkhali (1038)
- Mon Oct 11 '10 9:47pm error in first start on cluster Eldar Mamin (1043)
- Sun Oct 10 '10 1:38pm Spin density matrix for Post-Hartree–Fock Leonid (1096)
- Fri Oct 8 '10 4:06pm Geometry Optimization does not converged after many iterations Amir Nasser Shamkhali (1140)
- Fri Oct 8 '10 3:09pm Lower Intermediate Energy benjoe rey (1030)
- Thu Oct 7 '10 4:42am MG3S basis set Masoud Nahali (1129)
- Wed Oct 6 '10 6:44pm NBO 5.0 or 4.0 ... Masoud Nahali (1161)
- Tue Oct 5 '10 4:01pm AIM extended wavefunction file or Gaussian checkpoint file Anton Cherkasov (2061)
- Fri Oct 1 '10 10:18am Reactant/Product Optimizations benjoe rey (1025)
- Wed Sep 29 '10 10:08am error(transforming internals to cartesians),relaxed surface scan with dlc's Slava (927)
- Tue Sep 28 '10 2:58pm SCF problems Pedro Silva (1265)
- Mon Sep 27 '10 1:15pm Firefly runs on 1 node on cluster and doesn't run on 2 nodes. Olga (945)
- Sun Sep 26 '10 4:11pm Follow-up on problems (signal 7 caught) running Firefly under latest Linux kernels Alexei Popov (1657)
- Fri Sep 24 '10 11:56pm Re:NBO Lucas (1236)
- Fri Sep 24 '10 4:58am NBO Lucas (1199)
- Fri Sep 24 '10 9:13am Re: NBO Masoud Nahali (913)
- Sat Sep 25 '10 8:17am Re^2: NBO Alex Granovsky (947)
- Tue Sep 21 '10 0:36am relaxed surface scan, problem with coordinates Slava (1225)
- Mon Sep 20 '10 2:42pm optimization process and transition state B. Koa (1149)
- Sun Sep 12 '10 10:58pm Problem with internal coordinates Pavel Butrimov (1256)
- Sat Sep 11 '10 4:36pm about irc Gomathi (1154)
- Wed Sep 8 '10 10:37am FireFly Crashes on Ubuntu 10.04: "TID 1880 caught signal 7, exiting" Gregor Kladnik (2780)
- Tue Sep 7 '10 2:56pm Perfluorinated carboxylic acid geo opt fails with no indication why. Gordon (1103)
- Sun Sep 5 '10 9:03pm decomposition of normal-coordinate vibrational frequencies Slava (1116)
- Sun Sep 5 '10 12:19pm external basis sets and pseudo-potentials barfi (1051)
- Sat Sep 4 '10 3:11pm Running in parallel on cluster Olga (1100) {1}
- Sat Sep 4 '10 5:00am UNABLE TO GENERATE PRINCIPAL AXES, Jonas Baltrusaitis (2956)
- Fri Sep 3 '10 10:31pm Adsorption Pavel Butrimov (1239)
- Thu Sep 2 '10 4:36pm -np 2; but only 1 CPU works Masoud Nahali (1160)
- Thu Sep 2 '10 1:28pm What types of simple internal coordinates may be indicated in IFZMAT array? Vitali (1450)
- Thu Sep 2 '10 6:11am symmetry MCSCF Jonas Baltrusaitis (1099)
- Wed Sep 1 '10 10:16pm Problems with FF in Ubuntu 9.10 after a kernel update Reinaldo Pis Diez (1612)
- Wed Aug 25 '10 6:52am Continuum Polarizable Conductor Model (CPCM) Calculations Mahesh Bhatt (1768)
- Mon Aug 23 '10 4:45pm Firefly Output using Avogadro Ritesh (1445)
- Sat Aug 21 '10 4:28pm simultaneous bond scan Jonas Baltrusaitis (1119)
- Fri Aug 20 '10 10:10pm "ERROR: UNABLE TO PROJECT DLC!" in RSURFACE dihedral scan Michael D. Bartberger (1156)
- Fri Aug 20 '10 4:45am Memory usage during run Ritesh (1257)
- Wed Aug 18 '10 4:00pm Error of $Vec reading Vyacheslav (2820)
- Wed Aug 18 '10 3:42pm Asterisks instead of numbers in outs Vyacheslav (868)
- Sat Aug 14 '10 11:21pm Freeze cartesian coordinates and optimise using DLC? Neil Berry (1221)
- Sat Aug 14 '10 8:13pm problem in running irc Gomathi (1355)
- Sat Aug 14 '10 6:49pm MPICH2 64-bit and 32-bit library Farid (1424)
- Fri Aug 6 '10 1:18am Multiple single point energy calculations in a single input file. Is it possible or even desirable? Christian jB (1320)
- Tue Aug 3 '10 5:54am Frequency Calculations Ritesh (1909)
- Fri Jul 30 '10 5:54pm problem in restart hessian. Gomathi (1122)
- Tue Jul 27 '10 6:05am CIS optimization state energy moves unreasonably Jonas Baltrusaitis (1120)
- Mon Jul 26 '10 7:22pm Running of Firefly using FICO Ritesh (2529)
- Mon Jul 26 '10 0:24am ROUNDOFF ERROR IN BEND message when reading a Z matrix Reinaldo Pis Diez (1287)
- Mon Jul 19 '10 0:17am core parking "feature" and it's effect on Win 7 x64 6 core Xeon system Jim Kress (2095)
- Sun Jul 18 '10 11:37pm CUDA and Parallel Operation Jim Kress (1270)
- Fri Jul 16 '10 6:27am Problem in ts search with freezing one constraint Gomathi (1191)
- Thu Jul 15 '10 1:13pm Restart of MCQDPT calculations (1201)
- Thu Jul 15 '10 12:23pm Problem with el. field calculation in $pcm group Siarhei (1072)
- Wed Jul 14 '10 9:08pm define solvents in pcm model Ahmad Mashhadi (1061)
- Mon Jul 12 '10 10:29pm IRC difference between .irc and .out files Nick Greeves (1124)
- Thu Jul 8 '10 7:58am How can I freez a bond length Vasily (1084)
- Wed Jul 7 '10 0:57am more convenient flip-spin initial guess Richard (1192)
- Sat Jul 3 '10 4:17am FF internode fails Jonas Baltrusaitis (1379)
- Tue Jun 29 '10 12:36pm A problem with TDDFT calculation for a molecule with D2-symmetry Andrii Kulinich (1361)
- Tue Jun 29 '10 4:55am 2+2 transition state search Jonas Baltrusaitis (1197)
- Sat Jun 26 '10 4:27pm How to calculate desolvation energy using PC GAMESS? Mahesh Bhatt (1145)
- Sat Jun 26 '10 10:34am Convergence problems: Almost converged but oscillating Miro Moman (1080)
- Thu Jun 24 '10 0:52am negative frequencies after CI opt and huge PUNCH file Jonas Baltrusaitis (1263)
- Tue Jun 22 '10 8:26pm Atomic charges for relaxed density in TDDFT (1080)
- Mon Jun 21 '10 7:08pm need for pcgamess input in solvent phase Gomathi (1037)
- Mon Jun 21 '10 6:11pm Custom hybrid functional Miro Moman (1067)
- Sun Jun 20 '10 9:29pm freezing bond length in IRC job Eldar Mamin (1176)
- Sun Jun 20 '10 8:04pm MPICH2 version always runs in a single processor (Linux 64-bit) Miro Moman (1298)
- Sun Jun 20 '10 2:16pm Truhlar's Functionals M06 and M06-HF? Miro Moman (1138)
- Sat Jun 19 '10 11:47pm Circular dichroism with MRSCF Jonas Baltrusaitis (1277)
- Sat Jun 19 '10 4:00am Problem running FIREFLY on a 64-bit MPICH2 environment Reinaldo Pis Diez (1737)
- Thu Jun 17 '10 10:34pm defines solvent Ahmad Mashhadi (1134)
- Sun May 30 '10 10:05pm excited state geometry opt and intersystem crossing Jonas Baltrusaitis (1735)
- Fri May 28 '10 4:54pm XMCQDPT2 for ALDET state-averaged results Andrey (1224)
- Wed May 26 '10 2:48pm Gamess-US external basis set into FF format Gordon (2021)
- Mon May 24 '10 3:00pm Help to create procgrop file for parallel runs with FF on Ubuntu 10 Gordon (1913)
- Fri May 21 '10 1:55pm What FF knows about h-shell of AOs? Vyacheslav (1213)
- Mon May 17 '10 8:10am MP2 geo opt convergence with imaginary frequency problem (using ICUT=25-30, ITOL=30, INTTYP=HONDO, NCONV=10) Gordon (1330)
- Sun May 16 '10 9:07am CIS(D) method in Firefly. Khimich (1215)
- Wed May 12 '10 11:00am Problem with wfn file for Aimall (Bayder analysis) Vyacheslav (2092)
- Mon May 10 '10 6:47pm How to use RUNTYP=TRUDGE for TDDFT excited state Geometry Optimization Veinardi Suendo (1659)
- Tue May 4 '10 8:11pm NOT ENOUGH MEMORY TO USE FASTINTS Reinaldo Pis Diez (1115)
- Tue Apr 27 '10 1:46am WTBS + 6-311G mixed basis set Anton Cherkasov (1969)
- Wed Apr 21 '10 10:27am firefly on multicore machines Stefan Boresch (1754)
- Wed Apr 21 '10 10:03am Mixing basis sets Stefan Boresch (1098)
- Tue Apr 20 '10 4:56am Some hardware limitations in firefly CUDA implementation Evgeniy (1809)
- Mon Apr 19 '10 4:33pm Particle energy is less than sum of components energies Vyacheslav (1192)
- Mon Apr 19 '10 1:20pm New version of the Firefly Commander - FiCo (version 1.1) Pasquale Morvillo (2977)
- Sat Apr 17 '10 9:43pm ** this message has been deleted ** Alexandr (8)
- Sat Apr 17 '10 5:28pm Problem of freezing a few torsion angles. Khimich (1139)
- Fri Apr 16 '15 8:46pm Geometry opt. convergence problems with anion Gregor Kladnik (1154)
- Thu Apr 15 '10 4:46pm Firefly and CUDA John McKelvey (1391)
- Mon Apr 12 '10 12:56pm SA-CASSCF: different behavior between Firefly 7.1.C and 7.1.G Pasquale Morvillo (1273)
- Sun Apr 11 '10 9:53am CASPT2 Calculation Suranjan Shil (1016)
- Thu Apr 8 '10 6:47pm automatically shut down when running with quadcore Patrick SK Pang (1207)
- Wed Apr 7 '10 3:02pm FSF: fatal error no. 0xFFFFFFFB in sub WRITERECEX on unit 30 Andrey (1191)
- Wed Apr 7 '10 10:03am Why FF with dlc option demands so much of RAM? Vyacheslav (1154)
- Tue Apr 6 '10 7:29pm FATAL: INTEGER OVERFLOW IN -PALDUS- Solntsev Pasha (1059)
- Tue Apr 6 '10 11:10am Freezing all torsion angles Khimich (1170)
- Fri Apr 2 '10 10:15pm Itanium compatible? Jim Ritchie (1040)
- Wed Mar 31 '10 6:19am memory-CPU maximized communication. Dominic P. Guaña (1015)
- Tue Mar 30 '10 11:59pm Did it run in parallel? Jim Ritchie (1385)
- Mon Mar 29 '10 8:49pm Workarounds for TextWrangler Memory Issues useful for Firefly for Mac Users Thomas Patko (12144)
- Sun Mar 28 '10 11:52am Important: Another Windows 7 problem and workaround Alex Granovsky (3095)
- Thu Mar 25 '10 0:47am Whether the line $solvnt...$end works under control of FireFly? Alexandr (1532)
- Fri Mar 19 '10 9:23am FF running on cluster with HPC Server 2008 Vyacheslav (1302)
- Sun Mar 14 '10 4:47pm Linear dependence in the basis set, spherical basis sets, numerical instability of RHF and MP4(D) Jiri Wiesner (1302)
- Thu Mar 11 '10 10:51am Can I run cc-pVTZ using Firefly v7.1? Gordon (1296)
- Thu Mar 11 '10 0:24am How to localize Orbital Neeraj Kumar (1207)
- Fri Mar 5 '10 12:43pm How to start running Firefly on computer cluster? Olga (981)
- Thu Mar 4 '10 10:51am Running Firefly in Intel Core 2 Duo Scientific Linux -- Error TID 1037 caught signal 11, exiting. Dump of registers follows.. Edward Castillo (986)
- Wed Mar 3 '10 5:39pm Problem with amount of memory (linux system) Plato (1210)
- Wed Mar 3 '10 4:35pm "PARALLEL VERSION (UNIFIED) RUNNING IN SERIAL MODE USING SINGLE PROCESS", Why does not "in parallel"? Alex Maiorov (1321)
- Wed Mar 3 '10 0:59am MP4 computation in SMP (multicore) and parallel mode on a large SMP/multicore node Jiri Wiesner (1247)
- Mon Mar 1 '10 12:11pm WRONG NUMBER OF TR MODES Denis_Nikylov (1430)
- Thu Feb 25 '10 9:09pm Important information for Windows 7 users Alex Granovsky (5957)
- Thu Feb 25 '10 7:45pm How to make restart at calculations TDDFT? Alexandr (1885)
- Tue Feb 23 '10 9:43pm Small cluster for Firefly Veinardi Suendo (1109)
- Mon Feb 22 '10 2:44pm catalysis, negative energy activation in MP2 calculation Ronald Conol (1318)
- Tue Feb 16 '10 10:34pm Where to take MOLPLT? Alexandr (1577)
- Mon Feb 15 '10 6:05pm Using Phenom II X4 with only 2SSDs: how to increase the performance of disk subsystem? Denis Zavelev (1048)
- Mon Feb 15 '10 7:16am Firefly 7.1G with CUDA 2.3 Veinardi Suendo (1725)
- Sat Feb 6 '10 2:36pm How to calculate T1-S0 energy for phosphorescence emission Fumihito Mohri (1689)
- Thu Feb 4 '10 4:27pm this is correct for Raman calculations? pixel (1244)
- Wed Feb 3 '10 7:09pm How to restart the SCF calculation? Input file example and command line example Patrick SK Pang (1265)
- Mon Feb 1 '10 12:34pm Incompatibility of Firefly 7.1.G with MacMolPlt Dmitry Ryndyk (1243)
- Sat Jan 30 '10 0:59am Firefly Bug alex (1514)
- Fri Jan 29 '10 1:58am PCM on excited states CIS Pedro Silva (1163)
- Thu Jan 28 '10 4:21pm Punching MCHF Optimized Orbitals Davide Vanossi (1079)
- Wed Jan 27 '10 11:12pm Restart Iterative Polarizability Calculations Revisited Dani (931)
- Fri Jan 22 '10 6:33pm The same input file produces different single point results on different computers Dmitriy (1050)
- Thu Jan 21 '10 6:09pm Memory-related question Davide Vanossi (1159)
- Tue Jan 19 '10 10:57pm generating inputs from a large number of geometries P.J.C. Hausoul (949)
- Tue Jan 19 '10 5:32pm About fastdiag Alexis Otero (960)
- Tue Jan 19 '10 8:58am Questions: excitation & emission... Solntsev Pasha (1078)
- Mon Jan 18 '10 7:46pm Once again about disk subsystem: SSD vs SAS? Denis Zavelev (1074)
- Mon Jan 18 '10 2:42pm temperature keyword Siavash Riahi (1016)
- Mon Jan 18 '10 10:39am How to find out, some basis is spherical or cartesian? Vyacheslav (1091)
- Fri Jan 15 '10 6:23pm Support MS-MPI for HPC Server 2008 Vyacheslav (1050)
- Wed Jan 13 '10 3:17pm HESSIAN NaN, luxiaohua (1063)
- Wed Jan 13 '10 6:23am hessian calculate luxiaohua (1144)
- Wed Jan 13 '10 6:23am hessian calculate luxiaohua (1191)
- Tue Jan 12 '10 10:33pm Book needed on GUGA zulu (1134)
- Tue Jan 12 '10 2:19pm homo @ lumo Siavash Riahi (1595)
- Sun Jan 10 '10 11:22am ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED luxiaohua (3156)
- Fri Jan 8 '10 5:12pm Geometry optimizations using the SAME input file produce slightly different results when running in parallel mode Davide Vanossi (1441)
- Thu Jan 7 '10 0:31am The abusive message is not present, but the first calculated frequency in IR spectrum IMEGIN. Alexandr (5338)
- Tue Jan 5 '10 7:13pm h components of ECPs Dmitriy (1077)
- Sat Jan 2 '10 0:02am Huge MP2 corrections alex (1393)
- Fri Jan 1 '10 0:03am Huge MP2 dimerization energy alex (1302)
- Tue Dec 22 '09 2:40pm EFP with cartesian coordinates failure. Visvaldas Kairys (1433)
- Tue Dec 22 '09 12:07pm hessian calculation with Cs and C1 symmetry Valentin Monev (1265)
- Sat Dec 19 '09 3:00pm very different UHF energy obained for O triplet state from different programs! ganymede (1110)
- Sat Dec 19 '09 2:50am How to set the value of SHIFT to solve the SCF convergence problem Patrick SK Pang (1277)
- Fri Dec 18 '09 12:20pm How to improve convergence Vyacheslav (1251)
- Wed Dec 16 '09 3:01pm PC GAMESS @ Lustre Maryna V. Krasovska (1293)
- Tue Dec 15 '09 4:19pm missed minimum during geometry optimization? Valentin Monev (1122)
- Tue Dec 15 '09 7:47am New Firefly 71g version file size Alexei (1437)
- Fri Dec 11 '09 7:09am "Ahlrich 2005" basis set: Warning about normalization and ECP bases Dmitry Ryndyk (1417)
- Fri Dec 11 '09 0:19am DLC_documentation Richard (2409)
- Thu Dec 10 '09 3:47pm How to get Transition structure .. Ronald Conol (1457)
- Wed Dec 9 '09 3:28pm Unzipping the Archive davide (1420)
- Mon Dec 7 '09 11:17pm 7.1.G DLC timings Norman Shankland (1200)
- Sat Dec 5 '09 12:39pm Release of Firefly version 7.1.G Alex Granovsky (1316)
- Fri Dec 4 '09 9:00pm Run Hessian prior to Saddle Point Transition State Search Thomas Patko (1656)
- Wed Dec 2 '09 8:15pm APPROXIMATE HESSIAN Dmitry Ryndyk (1343)
- Tue Dec 1 '09 10:41pm features in next Firefly version Ernst Horkel (1154)
- Tue Dec 1 '09 9:04pm ifrzat and dlc Valentin Monev (1120)
- Thu Nov 26 '09 12:31pm WinMPI problems Mykyta Khliestov (1607)
- Wed Nov 25 '09 11:21pm Combined Firewire 1394a / Gigabit Ethernet link Sergey (1346)
- Tue Nov 24 '09 5:22pm Low CPU Usage for PC GAMESS 7.1.F on Win XP Pro x64 Paride Papadia (1384)
- Mon Nov 23 '09 0:27am MP2 second half-transformation, AHCI, NCQ, WindowsXP and Windows Vista | 7 Sergey (1209)
- Sun Nov 22 '09 5:38pm False negative frequencies Slawomir Janicki (1124)
- Fri Nov 20 '09 1:51pm Problems in starting PCGAMESS under Windows HPC Cluster 2008 Thomas (1189)
- Tue Nov 17 '09 6:57pm Solid State Disks for Temporary Files? Thomas Patko (1168)
- Mon Nov 16 '09 2:40pm xdlb=.t. and mixed=.t. keywords cooperation Sergey (1036)
- Mon Nov 16 '09 1:39pm Augmented basis sets for O atoms Sergey (1395)
- Mon Nov 16 '09 1:41am ** this message has been deleted ** Alexandr (318)
- Sun Nov 15 '09 11:23pm MP2 vs. MP4 memory demands Sergey (1236)
- Sun Nov 15 '09 1:55pm Cn 3 symmetry axis in PC/WIN GAMESS zulu (1349)
- Sat Nov 14 '09 8:26pm MP2 climbs uphill? Sergey (980)
- Sat Nov 14 '09 6:46pm MP2 Optimizations Restarts Sergey (1279)
- Fri Nov 13 '09 0:28am ** this message has been deleted ** Alexandr (251)
- Tue Nov 10 '09 2:11pm Two variants of Boys-Bernardi's CP method (BSSE) Vyacheslav (1349)
- Sat Nov 7 '09 0:27am Theory/basis set for Pd catalysts? Slawomir Janicki (1322)
- Thu Nov 5 '09 5:05pm Different basis sets with polarization functions for different atoms Dmitry Ryndyk (1311)
- Tue Nov 3 '09 7:03pm FORCING SOSCF calculation Dominic P. Guaña (1013)
- Tue Nov 3 '09 8:22am ...at what temperature and state of matter does pc gamess compute the energy? Dominic P. Guaña (1014)
- Mon Nov 2 '09 3:55pm Itanium version? Konstantin Tokarev (1379)
- Mon Nov 2 '09 9:26am Abnormal binding erngy between H2 and Cu cluster calculated by MP2 JIA HUO (1181)
- Sat Oct 31 '09 4:45pm Constrained (partial Hessian) vibrational analysis Dmitry Ryndyk (1458)
- Sat Oct 31 '09 3:33pm What does the "d5=1" option do? Vyacheslav (1209)
- Wed Oct 28 '09 3:31pm how to compute heat of formation? Dominic P. Guaña (1374)
- Mon Oct 26 '09 11:41am Linear Dependence problem in atomic basis. ganymede (1649)
- Sun Oct 25 '09 6:44pm Calculation of the lowest triplet state of the Calcium atom. Jos Suijker (1291)
- Sat Oct 24 '09 8:53pm unexpected massage Beginner (1150)
- Fri Oct 23 '09 10:23pm questions on TDDFT Andrii Kulinich (1439)
- Thu Oct 22 '09 10:46pm v7.1.F outdated version? Fa-Gung Fan (1381)
- Thu Oct 22 '09 8:42pm need help:heat capacity and entropy calculation Rachel Mae Omongos (1123)
- Wed Oct 21 '09 4:48pm unexpected energy curve from rsurface. Dominic P. Guaña (1273)
- Fri Oct 16 '09 8:02pm OPTIMIZATION FAILED to converge terry (1437)
- Fri Oct 16 '09 4:32pm Parallel excecution of 71F version does not work. Fumihito Mohri (1209)
- Thu Oct 15 '09 4:43pm Strange problem with calculation on MP2 level Vyacheslav (1097)
- Fri Oct 9 '09 5:41pm Unimolecular decomposition - ideas? Slawomir Janicki (1088)
- Thu Oct 8 '09 11:41pm Forecast computing time Thomas (1164)
- Wed Oct 7 '09 9:17am Dispersion correction and def2-TZVPP basis set Christian Grunwald (1575)
- Wed Oct 7 '09 2:12am Scan through Angle, i have performed rsurface in Torsion Angle but i cant in Angle Dominic P. Guaña (1002)
- Tue Oct 6 '09 10:39am Features request ganymede (1092)
- Sun Oct 4 '09 6:48am bsse correction using pc gamess/firefly Mahesh Bhatt (1406)
- Thu Oct 1 '09 8:07pm Numerical compatibilities versions 6 and 7 Alexey Nikitin (1223)
- Wed Sep 30 '09 2:29pm There is some progress in CUDA enabled firefly?? Enrico (1163)
- Tue Sep 29 '09 5:21pm optiomize error luxiaohua (1480)
- Tue Sep 29 '09 0:26am Problem with EFP Waine (1329)
- Sat Sep 26 '09 5:18am BSSE calculation using PC GAMESS/Firefly 7.1C windows version Mahesh Bhatt (1390)
- Wed Sep 23 '09 10:00am inadequate mulliken charges and bond orders Andrii Kulinich (1708)
- Tue Sep 22 '09 6:49pm relaxed/unrelaxed density excited state properties (1747)
- Mon Sep 21 '09 4:51pm Problems faced using PC GAMESS/Firefly 7.1C with Facio and WaxMacMolPlt programs Mahesh Bhatt (1357)
- Sun Sep 20 '09 6:38am Calculation of vertical ionization potential by DFT-FZOA Fumihito Mohri (1447)
- Sat Sep 19 '09 0:25am Raman frequency for minerals and the first PC Gamess user contact with this software. Andrei Ionut Apopei (1469)
- Wed Sep 16 '09 2:40pm File access permissions Talipov Marat R. (1237)
- Sun Sep 13 '09 7:10pm Mixed Based Sets João (1098)
- Fri Sep 11 '09 10:16am vibronic coupling for different orbitals Peter Liljeroth (1211)
- Sun Sep 6 '09 5:14pm surface scan. Dominic P. Guaña (1276)
- Fri Sep 4 '09 9:25am What about active space? Alex Maiorov (1320)
- Wed Sep 2 '09 3:53pm workstation choice for DFT computations Denis Zavelev (1341)
- Tue Sep 1 '09 8:54pm Odd issue involving input coordinates Ned Lieb (1243)
- Thu Aug 27 '09 1:59pm Question on input file format Ernst Horkel (1309)
- Sun Aug 23 '09 10:33am Implementation of COSMO Fumihito Mohri (1460)
- Wed Aug 19 '09 10:52pm UMP2 GUESS=MIX from Gaussian03 = ??? IN PCGAMESS? Alex Maiorov (1442)
- Wed Aug 19 '09 4:31pm SA MCSCF calculations. What can i do with orbitals? Please show me an example Alex Maiorov (1263)
- Tue Aug 18 '09 2:16pm SA-CASSCF gradients readme Mikhail Mikhailov (1323)
- Mon Aug 17 '09 9:36am JOB OF GAMESS TERMINATED -ABNORMALLY- Prashant Kumar (1299)
- Sat Aug 15 '09 7:42pm GAMESS (US or PC) and LAN (nework tcp/ip) aleksandr (1120)
- Tue Aug 4 '09 4:42pm PC GAMESS Equivalents to Gaussian Job Thomas Patko (1618)
- Sat Aug 1 '09 3:12pm mp2 input tuning under Windows 7? Valentin Monev (1852)
- Tue Jul 28 '09 2:48pm BAD DELOCALIZED COORDINATES GENERATED!!! mashhadi (2180)
- Mon Jul 27 '09 7:10pm TDDFT and MO transitions Solntsev Pasha (1493)
- Mon Jul 27 '09 1:35pm Results of standard benchmarks for AMD's Phenom II X4 955 Black Edition 3.2 GHz based system Alex Granovsky (1383)
- Mon Jul 27 '09 1:32pm Some news on the CUDA-enabled PC GAMESS/Firefly Alex Granovsky (3898)
- Fri Jul 24 '09 8:17pm restarting polarizability calculation Ahmed Mohammed Mkadmh (1240)
- Fri Jul 24 '09 5:10pm DFT and HF exchange control Solntsev Pasha (1210)
- Thu Jul 23 '09 11:52pm PC-Gamess installation adusumillivishnu (1298)
- Tue Jul 14 '09 4:52pm Help to Determine What Geometry Optimization Engine is Used Thomas Patko (1098)
- Fri Jul 10 '09 6:03pm PC GAMESS in a distributed Windows PC network (with 32 bit XPs)? Dr. Andras P. Borosy (1092)
- Fri Jul 10 '09 9:10am SCF convergence error of FE4S4 cluster subu (1385)
- Thu Jul 9 '09 9:40am scf convergence for large basis sets Andrii Kulinich (1514)
- Mon Jul 6 '09 5:23pm New benchmark data Alex Granovsky (1430)
- Fri Jul 3 '09 8:51am Plane approximation Khimich (1389)
- Wed Jul 1 '09 8:31pm Running Firefly (OpenMPI) with more than 256 CPUS. Pasquale Morvillo (1002)
- Mon Jun 22 '09 4:18pm About Interstate Crossings once again Vyacheslav (1248)
- Mon Jun 22 '09 10:13am error report! mashhadi (1275)
- Thu Jun 18 '09 12:54pm Different initial guess and bond length lead to different results? ganymede (1212)
- Tue Jun 9 '09 6:01pm Differences in RHF energies to other programs for some basis sets Stefan Boresch (1323)
- Wed Jun 3 '09 1:34pm CI expansion coefficients Pasquale Morvillo (1616)
- Tue Jun 2 '09 10:17pm Bond order and valence analysis in Firefly Raul Mera (1840)
- Tue Jun 2 '09 10:15pm scf seems to converge, but I obtain wildly fluctuating mp2 gradients Valentin Monev (1732)
- Sat May 30 '09 11:17pm New version of Gabedit Abdul-Rahman Allouche (1723)
- Wed May 27 '09 11:32am What is recommended hardware for calculations? Alex Maiorov (1479)
- Tue May 26 '09 5:59pm Calculated Spectrum from CI calculation Mike (1479)
- Tue May 26 '09 4:19pm Mistake in Lanl2dz basis for Na? Vyacheslav (1576)
- Tue May 26 '09 10:41am help for charge calculations jaber jahannbin Sardroodi (1440)
- Thu May 21 '09 9:13pm Another, very important note on PC GAMESS/Firefly running on Core i7/Xeon 5500/Xeon 3500 (Nehalem core) processors Alex Granovsky (2843)
- Thu May 21 '09 6:12pm Hessian restart option Kseniya (1849)
- Thu May 21 '09 2:42pm TDHF: HF vs DFT László Jicsinszky (1754)
- Wed May 20 '09 10:04am How to do an efficient CI calculation using Firefly Veinardi Suendo (1471)
- Tue May 19 '09 3:18pm Different bases for different atoms Vyacheslav (1319)
- Mon May 18 '09 0:15am Windows crash when pcGamess start Conventional work Hossein Hajiabadi (1293)
- Fri May 15 '09 10:40am Firefly and GridMPI Veinardi Suendo (1204)
- Tue May 12 '09 ECP problem Dnitry (2478)
- Tue May 5 '09 11:36am DLC Scan: "Severe error: singular angular variable!" Talipov Marat R. (2206)
- Mon May 4 '09 10:50pm GAMESS and periodic calculation Simon (1785)
- Mon May 4 '09 9:25pm Total energies of O and S VTur (1087)
- Fri May 1 '09 6:46am Error in MOREAD Veinardi Suendo (3173)
- Thu Apr 30 '09 8:18am i have incompatibility of vectors group in transition gamessUS to Pcgames/firefly Alex Maiorov (1395)
- Mon Apr 27 '09 10:24pm Problem - RSURFACE without relax VTur (1485)
- Sun Apr 26 '09 12:26pm Output Attach of Unknown error M.G.Esfahlani (1182)
- Sun Apr 26 '09 12:19pm Unknown error M.G.Esfahlani (1173)
- Thu Apr 23 '09 4:41pm Support for Split Basis Sets with Z-Matrix? Thomas Patko (1175)
- Wed Apr 22 '09 4:05pm Many methods were tried! mashhadi (1283)
- Sun Apr 19 '09 12:06pm "WTBS" Basis Set mashhadi (1340)
- Sat Apr 18 '09 11:50am It is not possible to calculate frequency dependent polarizability. Maria (1339)
- Fri Apr 17 '09 9:20pm TDDFT use of state symmetry - GAMESS irrep numbering Jim Kress (1381)
- Fri Apr 17 '09 12:27pm Odd difference between RHF and UHF MULT=1 results Pedro Silva (1488)
- Thu Apr 16 '09 1:06am Constrained Optimization Damodaran Krishnan (1363)
- Wed Apr 15 '09 11:53pm Hessian Calculations Boris Petrov (1574)
- Tue Apr 14 '09 0:08am Problems with 2D PES scan Lucas (1756)
- Sat Apr 11 '09 0:34am Some hints about DeinoMPI Maurizio Ciofalo (1469)
- Wed Apr 8 '09 1:42pm Version for run under PBS Vitaliy Gorbenko (1424)
- Wed Apr 8 '09 0:27am Important note on PC GAMESS/Firefly running on Core i7/Xeon 5500/Xeon 3500 (Nehalem core) processors Alex Granovsky (1633)
- Tue Apr 7 '09 6:44pm MPICH version full statically linked Pasquale Morvillo (1230)
- Tue Apr 7 '09 3:17pm XMCQDPT2 Plato (1304)
- Fri Apr 3 '09 2:21pm The 64bit PC GAMESS/Firefly? ganymede (1372)
- Sun Mar 29 '09 7:02pm Hessian calculation results Boris Petrov (1323)
- Fri Mar 27 '09 2:06pm How replace mcqdpt calculations with, corrected xmcqdpt? Alex Maiorov (1406)
- Thu Mar 26 '09 2:09am What's mean ERROR! WRONG NUMBER OF TR MODES Enrico (1620)
- Wed Mar 25 '09 11:47am ozon - S-SQUARED=0.490 and S-SQUARED=0.000? Alex Maiorov (1209)
- Wed Mar 25 '09 3:35am my idea to create pdb file correct?, my idea ofmaking pdf file of cation or anion correct? Mahesh Bhatt (1368)
- Tue Mar 24 '09 12:19pm how to construct cation and anion pdb files? Mahesh Bhatt (1261)
- Tue Mar 24 '09 0:02am How should i make the command $BASIS GBASIS=acc-pvdz $END, to works?, Alex Maiorov (1507)
- Mon Mar 23 '09 2:54pm Fatal error Yevhen (1325)
- Sun Mar 22 '09 11:46pm FiCo (Firefly Commander): new version! Pasquale Morvillo (1417)
- Fri Mar 20 '09 2:04pm How to write $HeSS group in output file instead of into the punch Enrico (1409)
- Fri Mar 20 '09 10:42am how to constructionic pdb file? Mahesh Bhatt (1493)
- Thu Mar 19 '09 1:26pm Error during GUGA CI calculation Veinardi Suendo (1727)
- Thu Mar 19 '09 5:07am mp2 on quadcore 8GB RAM 2hdds under vista 64 Valentin Monev (1351)
- Wed Mar 18 '09 6:52pm Some news on Firefly's documentation Alex Granovsky (1517)
- Wed Mar 18 '09 6:12am KDIAG related questions Veinardi Suendo (2064)
- Tue Mar 17 '09 9:28am Question about force constants of stretch and bend M.G.Esfahlani (1318)
- Tue Mar 17 '09 8:56am Defining fragments for EFP calculations. Raul Mera (1574)
- Fri Mar 13 '09 10:37am datagam Solntsev Pasha (1627)
- Sat Mar 21 '09 7:24am Re: datagam Veinardi Suendo (1223)
- Fri Mar 13 '09 1:47am MP2 CPHF convergence problem and fix Richard (1370)
- Thu Mar 12 '09 4:35pm Questions on $EFILED Fumihito Mohri (1642)
- Thu Mar 12 '09 10:39am Firefly Commander: A batch job processor! Pasquale Morvillo (1484)
- Wed Mar 11 '09 11:18pm Using Firefly to prepare ligands for molecular docking DimitryASuplatov (1839)
- Wed Mar 11 '09 10:38am Problems with 2D PES scan Yura Vishnevskiy (2441)
- Wed Mar 11 '09 1:40am pcgamess processes and threads Pasquale Morvillo (1355)
- Tue Mar 10 '09 11:48pm Troubles with running sequential jobs in Windows machines Maurizio Ciofalo (1602)
- Mon Mar 9 '09 1:08pm basis set guide! mashhadi (1576)
- Sun Mar 8 '09 5:55pm Running pcgamess on skif-mgu supercluster DimitryASuplatov (1393)
- Sun Mar 8 '09 5:21pm UNKNOWN CONNECTION ATOM= ON ZMAT CARD 4 DimitryASuplatov (2647)
- Thu Mar 5 '09 3:27pm SAP (SAAP) and oscillator strength relationship Veinardi Suendo (1417)
- Thu Mar 5 '09 3:16pm RUNTYP=RAMAN function in recent Firefly Veinardi Suendo (1495)
- Wed Mar 4 '09 2:44pm Following excited states in a 1D-scan. Pedro Silva (1604)
- Wed Mar 4 '09 11:53am Temperature in Geometry Optimization task Peter (1434)
- Wed Mar 4 '09 1:03am Lanthanide (Tm/Sm) ECP problem Mike (2114)
- Tue Mar 3 '09 9:02am Geometry of the singlet-triplet MECP Talipov Marat R. (1310)
- Mon Mar 2 '09 10:56pm Firefly on ubuntu 64 and openmpi jaber jahannbin Sardroodi (1786)
- Sat Feb 28 '09 10:45am How to extract transition life time from TDDFT calculation Veinardi Suendo (1296)
- Tue Feb 24 '09 6:29am Firefly version 7.1.F Alex Granovsky (1538)
- Mon Feb 16 '09 3:48pm Double and Quad core Xeon mixed prarallel runs troubles Amedeo (1528)
- Sun Feb 15 '09 10:46am HOMO and LUMO mashhadi (1492)
- Sun Feb 15 '09 8:59am No title! mashhadi (1431)
- Sat Feb 14 '09 2:00pm Building OpenMPI 1.2.8 under CentOS 64-bit with Intel Compiler Suite 11.0.074 for pcg71e Veinardi Suendo (2313)
- Fri Feb 13 '09 7:59pm Input with LANL2DZ ECP does not work… Vyacheslav (2585)
- Fri Feb 13 '09 1:21pm NOT ENOUGH MEMORY FOR INTEGRAL GROUP BUFFER Yevhen (1412)
- Thu Feb 12 '09 4:13pm PES problems! Alexei (1493)
- Wed Feb 11 '09 12:37pm Running parallel pcgamess/firefly using lam/mpi on NIS cluster jaber jahannbin Sardroodi (1557)
- Tue Feb 10 '09 1:14pm Error running pcg71e in OpenSUSE 11.0 x64 Veinardi Suendo (1573)
- Tue Feb 3 '09 2:27pm How fast/slow is XMCQDPT? Pedro Silva (1538)
- Tue Feb 3 '09 6:28am MM/QM in Firefly Raul Mera (1601)
- Tue Feb 3 '09 6:22am Percent Contributions of SAP and OSC STR? Mike (2253)
- Mon Feb 2 '09 10:58am Firefly & Q9660 CPU Andrey Safonov (3576)
- Sun Feb 1 '09 5:04am new functionals+dispersion correction Jonas Baltrusaitis (1644)
- Sat Jan 31 '09 12:56pm SCF DOES NOT CONVERGE AT VIB0 POINT mashhadi (4845)
- Fri Jan 30 '09 1:49pm charge transfer Mahesh Bhatt (1678)
- Thu Jan 29 '09 4:46pm Interpretation of spin-orbit coupling constants Fumihito Mohri (1359)
- Wed Jan 28 '09 9:19pm divergence gemetrical optimization of tetracene jaber jahannbin Sardroodi (1311)
- Mon Jan 26 '09 5:40pm documentation for ISC Vyacheslav (1570)
- Mon Jan 26 '09 2:48pm PES scans in Firefly 7.1.E vs. 7.0 Pedro Silva (1218)
- Sat Jan 24 '09 9:16pm CCSD(T) Optimization Jamshid Najafpour (1802)
- Fri Jan 23 '09 6:25pm Up to date Firefly documentations Veinardi Suendo (1376)
- Fri Jan 23 '09 4:49pm Unrestricted versus RESTRICTED open shell calc.: generating graphic orbitals using GABEDIT arvey s. oliveros (3422)
- Thu Jan 22 '09 8:32pm Firefly v. 7.1.E Alex Granovsky (1449)
- Thu Jan 22 '09 7:57am 64 bit version of Firefly Veinardi Suendo (1414)
- Tue Jan 20 '09 11:21pm PC GAMESS 7.1E build 5190 misidentifies the OS z.entropic (1375)
- Fri Jan 16 '09 4:32pm Problems with Input Structures? Thomas Patko (2734)
- Fri Jan 16 '09 2:02am how big can firefly go? Richard (1338)
- Thu Jan 15 '09 4:40pm , Intermolecular effects on electron density Miro Moman (1266)
- Thu Jan 15 '09 5:03am optimal methodology for the calculation of UV spectra of aromatics z.entropic (1183)
- Tue Jan 13 '09 8:51am NVIDIA CUDA implementation on Firefly Veinardi Suendo (1595)
- Thu Jan 8 '09 3:40pm Einstein coefficients, cross sections, f values, dipole moments, and all that Solntsev Pasha (1319)
- Tue Jan 6 '09 4:25pm Firefly on Intel Core 2 Quard Yevhen (1288)
- Mon Jan 5 '09 4:17pm Firefly, mpich and OpenIB Jim Kress (1328)
- Mon Jan 5 '09 3:42am PBS/Torque parallel Jonas Baltrusaitis (1132)
- Sun Jan 4 '09 11:19pm Crystal modeling Ned Lieb (1714)
- Sat Jan 3 '09 8:24pm Why I can not set symmetry in equilibrium geometry? jaber jahannbin Sardroodi (1323)
- Fri Jan 2 '09 5:10pm Derivative (vibronic) coupling calculation Yubing.Si (1208)
- Thu Jan 1 '09 5:12pm pcgamess multi nodes run and SGE LaoTsao (1381)
- Wed Dec 31 '08 5:18am problem with processor share Jonas Baltrusaitis (1205)
- Mon Dec 29 '08 3:03am MP2, CCSD(T) unrestricted optimization+frequencies Jonas Baltrusaitis (1368)
- Sat Dec 27 '08 5:09pm New questions on spin-orbit coupling constant Fumihito Mohri (1744)
- Thu Dec 25 '08 11:32am inputfile and tddft Solntsev Pasha (1538)
- Wed Dec 24 '08 11:44am Firefly MPICH version statically linked: performance degradation using multiple nodes. Pasquale Morvillo (1350)
- Sun Dec 21 '08 10:46am optimize geometry structure mashhadi (1789)
- Sat Dec 20 '08 12:21pm openmpi & pc-gamess Francois (2151)
- Fri Dec 19 '08 6:35pm PC GAMESS/Firefly Ubuntu 8.10 parallel execution issues Ilya G. Ryabinkin (1773)
- Fri Dec 19 '08 11:50am Effective use of 6 HDDs on 8-cores Xeon with RAM more than 2Gb Vyacheslav (1423)
- Thu Dec 18 '08 0:58am EFP (1645)
- Sun Dec 21 '08 0:48am EFP (1421)
- Wed Dec 24 '08 9:36pm Re: EFP Alex Granovsky (1317)
- Wed Dec 24 '08 9:35pm Re: EFP Alex Granovsky (1595)
- Wed Dec 17 '08 3:26pm A new developpement version of Gabedit Abdul-Rahman Allouche (1709)
- Tue Dec 16 '08 7:48pm XMCQDPT presentation and documentation Alex Granovsky (1455)
- Mon Dec 15 '08 10:32pm Binding Energies for Receptor Ligand Systems Thomas Patko (1357)
- Mon Dec 15 '08 9:13pm Can Firefly provide analytical or numerical gradient for MCSCF,MCQDPT and XMCQDPT? ganymede (1228)
- Sun Dec 14 '08 4:54pm NBO Thomas Patko (1390)
- Tue Dec 16 '08 7:13pm Re: NBO Alex Granovsky (1181)
- Tue Dec 16 '08 9:50pm Re^2: NBO Thomas Patko (1090)
- Fri Dec 19 '08 5:12pm Re^3: NBO Alex Granovsky (1104)
- Sun Dec 14 '08 3:38pm Appropriate geometry data to calculation of spin-orbit coupling constant Fumihito Mohri (1277)
- Fri Dec 12 '08 5:13pm memory (?) problems while calculating hessian Ernst Horkel (1430)
- Wed Dec 10 '08 7:02am Running on all four processors Boris Petrov (1508)
- Tue Dec 9 '08 0:34am Using multiple basis sets Martin (1468)
- Mon Dec 8 '08 10:44am BOND DISSOCIATION ENERGY in PCGAMESS - HELP!!! James Phil (1737)
- Sat Dec 6 '08 7:35am Ammonium Chloride Calculation Problem Boris Petrov (1289)
- Sat Dec 6 '08 0:55am Geometry Optimization of an Excite State Jaden Curtis (1679)
- Wed Dec 3 '08 4:55pm Problem with memory, script or pcgamess !? Solntsev Pasha (1547)
- Wed Dec 3 '08 1:22am orbital geometry Alex (1376)
- Mon Dec 1 '08 3:36pm I can't correct this error mashhadi (2551)
- Mon Dec 1 '08 12:50pm For help: Memory control of TDDFT calculation Yongle Li (1326)
- Mon Dec 1 '08 12:42pm TDDFT: How to control memory in TDDFT calculation Yongle Li (1392)
- Sun Nov 30 '08 11:44am error report mashhadi (1302)
- Sun Nov 30 '08 9:51am I am sorry Mahesh Bhatt (1345)
- Sat Nov 29 '08 12:30pm MWORDS limits Pasquale (3204)
- Fri Nov 28 '08 7:07pm What's wrong with my ALPHA POLARIZABILITY DERIVATIVE TENSOR amir barazande (1720)
- Fri Nov 28 '08 12:23pm optimization failed Pavel Motka (1319)
- Fri Nov 28 '08 9:24am PC GAMESS source code Mahesh Bhatt (1399)
- Thu Nov 27 '08 5:41pm RAMAN Intensities Visualistion problem amir barazande (1327)
- Thu Nov 27 '08 12:32pm The best PC configuration for PC GAMESS calculation for transition metals Mahesh Bhatt (1586)
- Tue Nov 25 '08 5:52pm RAMAN calculation, inputfile error amir barazande (1305)
- Mon Nov 24 '08 4:45pm How to write $CIDRT2 in the calculation of spin-coupling constant Fumihito Mohri (1278)
- Sun Nov 23 '08 2:41pm VERTICAL IONIZATION ENERGY ---> QUESTION!!! arvey s. oliveros (2060)
- Sun Nov 23 '08 5:19am PC Configuration for PC Gamess Calculation Specially for Au Mahesh Bhatt (1252)
- Sun Nov 23 '08 4:30am Christmas wishlist Jonas Baltrusaitis (1320)
- Thu Nov 20 '08 9:39pm GAMESS problems Boris Levitin (1730)
- Thu Nov 20 '08 0:12am Calculating the Hessian amir barazande (1756)
- Wed Nov 19 '08 12:26pm calculation failed for rdmini Mahesh Bhatt (1458)
- Mon Nov 17 '08 5:54pm B3YLP5 Job with Dunning Basis Set Thomas Patko (1415)
- Sun Nov 16 '08 9:09pm TDDFT options for help Yongle Li (1914)
- Sun Nov 16 '08 12:49pm Geometry restraints during optimisation Miro Moman (1676)
- Sun Nov 16 '08 5:36am Geometry optimization of S1 state by MCSCF Fumihito Mohri (2934)
- Fri Nov 14 '08 10:56pm IRC computations with Firefly Maurizio Ciofalo (1987)
- Thu Nov 13 '08 9:27am URGENT! Please help!!! James Phil (1471)
- Thu Nov 13 '08 9:08am geometry optimization with a end-to-end distance constrain jaber jahannbin Sardroodi (1686)
- Thu Nov 13 '08 1:10am manual Alex (1805)
- Thu Nov 13 '08 10:36pm Re: manual Alex Granovsky (1383)
- Wed Nov 12 '08 7:26pm PCGAMESS and RESP CHARGES Patrick (2782)
- Tue Nov 11 '08 6:36pm Announce of beta-test program of PC GAMESS/Firefly for Mac/OSX Alex Granovsky (1708)
- Tue Nov 11 '08 3:03pm PC GAMESS under Linux Ubuntu 64bits Pasquale (1777)
- Mon Nov 10 '08 Error in wrong TRUDGE type computation ganymede (1287)
- Mon Nov 10 '08 1:00pm Firefly (PCG71C) compatibility with Tinker 4.2 Veinardi Suendo (1835)
- Sun Nov 9 '08 1:25pm Geometry optimization for lowest-excited- singlet sates by DFT Fumihito Mohri (2423)
- Sat Nov 8 '08 4:47am PCM (1677)
- Sat Nov 8 '08 3:37pm Re: PCM Pedro Silva (1453)
- Sun Nov 9 '08 1:32pm Re: PCM Alex Granovsky (1597)
- Fri Nov 7 '08 7:34am Necessity of same basis function Mahesh Bhatt (1457)
- Thu Nov 6 '08 4:56pm sample input file UHF calculation anyone? arvey s. oliveros (1126)
- Thu Nov 6 '08 1:12pm non-gradient triplet optimization problem Denis Zavelev (1515)
- Thu Nov 6 '08 4:26am A proble about triplet state optimization Mark (1481)
- Tue Nov 4 '08 Eigenvalues Manh-Thuong (1607)
- Mon Nov 3 '08 Torsion angle PES scan using DLC Pasquale (1677)
- Mon Nov 3 '08 Something strange with LANL2DZ (3363)
- Sat Nov 1 '08 ERROR of ILLEGAL BASIS FUNCTION TYPE Fumihito Mohri (5131)
- Sat Nov 1 '08 open shell SCF convergence for large silicon substituted benzene arvey s. oliveros (2256)
- Sat Nov 1 '08 values for convergence accelerators Jonas Baltrusaitis (1460)
- Tue Oct 28 '08 about $EFIELD group xuefei (1641)
- Tue Oct 28 '08 Fatal error no. 0x00020070 in sub PACKWRIT on unit 8 Sibo (2458)
- Tue Oct 28 '08 Selection of a basis set for Au111 surface Mahesh Bhatt (1410)
- Sun Oct 26 '08 Basis set for Au111 surface Mahesh Bhatt (1518)
- Wed Oct 22 '08 anharmonic frequency calculations Prasenjit Pandey (1840)
- Wed Oct 22 '08 B97-1 functional Denis Zavelev (1745)
- Fri Oct 17 '08 Release of the PC GAMESS v. 7.1.C (Firefly) Alex Granovsky (1926)
- Thu Oct 16 '08 feature request: DFT-D Richard (2277)
- Wed Oct 15 '08 Selection of basis set Mahesh Bhatt (1662)
- Mon Oct 13 '08 Basis set for la-lu Siavash Riahi (1556)
- Sat Oct 11 '08 Solvation effect computation by EFP method Fumihito Mohri (1802)
- Fri Oct 10 '08 Selection of a Basis set for heavy metals like Ag and Au Mahesh Bhatt (1652)
- Tue Oct 7 '08 New user Alexandre M Dias (1388)
- Tue Oct 7 '08 Basis set Alexandre M Dias (1392)
- Tue Oct 7 '08 SCF unconvergence Mahesh Bhatt (1557)
- Wed Oct 1 '08 Basis set utility Slawomir Janicki (1533)
- Mon Sep 29 '08 Some news Alex Granovsky (1576)
- Sun Sep 28 '08 simpler $BASIS Richard (1370)
- Sat Sep 27 '08 linear dependency with LANL2DZ Jonas Baltrusaitis (2117)
- Wed Sep 24 '08 sample input file Alex (1710)
- Sat Sep 20 '08 optimizing with PCGAMESS and frequencies with GAMESS_US Jonas Baltrusaitis (1681)
- Sun Sep 14 '08 What is more in this dramatic MISTAKE? ganymede (1610)
- Sun Sep 14 '08 Computation with aug-cc-pVDZ basis set Jamshid Najafpour (1832)
- Fri Sep 12 '08 RESTART DATA FOR HESSIAN Jamshid Najafpour (1703)
- Wed Sep 10 '08 Problem in computing thermochemistry of small molecules (e.g. CO & CO2) Denis Zavelev (1688)
- Mon Sep 1 '08 Restart in geometry optimization and hessian calculations Jamshid Najafpour (1819)
- Sun Aug 31 '08 Why are the O3LYP5 energies of PC-GAMESS/ORCA/G03/PQS so different? Wenli Zou (1769)
- Sun Aug 31 '08 Restart in geometry optimization and hessian calculation Jamshid (1910)
- Thu Aug 28 '08 Good basic book on calculation? jaxz (1797)
- Mon Aug 18 '08 some keywords don't work Jonas Baltrusaitis (1553)
- Sat Aug 16 '08 coumpound jobs Jonas Baltrusaitis (1424)
- Tue Aug 12 '08 Memory issue on parallel run, Daniele Passerone (1609)
- Mon Jul 28 '08 how to make a DICTNRY (.F10) file Peter Grotticelli (2013)
- Mon Jul 28 '08 LUMO lower in energy than HOMO Alexey A. Popov (1729)
- Sat Jul 26 '08 how ican get the password number for this program rdwan-alnajar (1699)
- Thu Jul 24 '08 error in PES run Allan Abraham (1467)
- Wed Jul 23 '08 cannot run a job when removing internet cable!? fabrun (1437)
- Tue Jul 22 '08 MVAPICH implementation andrea (1546)
- Sat Jul 12 '08 molecule size Peter Grotticelli (1822)
- Sat Jul 12 '08 Re: molecule size Pedro Silva (1507)
- Sat Jul 12 '08 ** this message has been deleted ** Peter Grotticelli (2)
- Fri Jul 11 '08 PCM calculate Rilvia (1716)
- Thu Jul 10 '08 Questions about relative velocity calculation Yubing.Si (1969)
- Fri Jul 4 '08 fluorescence properties Antonio De Crisci (2022)
- Wed Jul 2 '08 Increasing linear dependence threshold when using diffuse functions andrea (2636)
- Wed Jul 2 '08 Rigid Body PES Scans Adam Sykes (1890)
- Fri Jun 27 '08 Getting the same answer from US and PC_GAMESS DFT optimisations Richard (1683)
- Thu Jun 26 '08 can we find electron affinity siva (1838)
- Wed Jun 25 '08 frequency dependent hyperpolarizibility calculation (NLO) only calculates static values Antonio De Crisci (1639)
- Wed Jun 25 '08 NaN kgreen (1781)
- Thu Jun 26 '08 Re: NaN Igor Polyakov (1784)
- Thu Jun 26 '08 Re: NaN Alex Granovsky (1612)
- Thu Jun 26 '08 Re: NaN Alex Granovsky (1888)
- Wed Jun 25 '08 Transition metals and input files Antonio De Crisci (1808)
- Wed Jun 25 '08 Core-hole state geometry opt. and energy Gregor Kladnik (1678)
- Wed Jun 25 '08 ERROR, NO MORE THAN 1012 TOTAL ATOMS Jose A. Teruel (1536)
- Tue Jun 17 '08 display of TD-DFT transitions/spectrum Mike (1796)
- Sun Jun 1 '08 SCF error when direct SCF turned off Cun Liu (1670)
- Sat May 31 '08 QM/MM Jozsef Csontos (1938)
- Thu May 29 '08 conversion to natural internal coordinates - intc program help Kyriakos Kachrimanis (2205)
- Tue May 27 '08 One level up on TDDFT shimshon (1791)
- Tue May 27 '08 tested MPICH-binary use cases andrea (1654)
- Mon May 26 '08 Format of the machinefile andrea (1634)
- Tue May 13 '08 What compiler for MPICH-Linux andrea (1745)
- Mon May 12 '08 Parameters of $SURF group Vitaliy Gorbenko (1767)
- Mon May 12 '08 Needing for sample Vitaliy Gorbenko (1710)
- Sun May 11 '08 How can I fix the GRADIENT OUT OF RANGE ganymede (3234)
- Fri May 9 '08 pcgamess -t switch and parallel runs Avishai Ish-Shalom (1785)
- Fri May 9 '08 TDDFT/TDA_restarts Richard (1637)
- Mon Apr 7 '08 Problens with Hessian Calculation Marcos Ribeiro (1611)
- Fri Apr 4 '08 TDHF Calculation for Pt complex Stephen Dutz (2184)
- Thu Apr 3 '08 Pc-Gamess mpich version on multicore Enrico (1975)
- Tue Apr 1 '08 Fsf: fatal error Enrico (1701)
- Mon Mar 31 '08 TDDFT results accuracy Enrico (2475)
- Fri Mar 28 '08 Running on 2 dual core Xeon (Proc 5060) cpus Randy Miles (1776)
- Fri Mar 28 '08 Optimization of excited states Damodaran Krishnan (1820)
- Wed Mar 26 '08 What basis set in pcgamess is equivalent to gaussian TZVP? Zoran Matovic (3333)
- Sat Mar 22 '08 Parallel DFT calculations Damodaran Krishnan (1878)
- Thu Mar 20 '08 PCM stability Richard (1611)
- Thu Mar 6 '08 DFT calculation differences Joseph Flora (1613)
- Thu Mar 6 '08 How to assign separate HDDs Damodaran Krishnan (1632)
- Wed Mar 5 '08 Faster frequency calculations? Yangsoo Kim (2881)
- Tue Mar 4 '08 Nvib=2 for IR intensities? Tae-Yun Park (1820)
- Tue Mar 4 '08 Converting to natural internal coordinate Tae-Yun Park (1815)
- Mon Mar 3 '08 Restrictions of change of geometry (TRUDGE) Khimich (1828)
- Thu Feb 28 '08 RI-DFT implementation Denis Zavelev (1864)
- Tue Feb 26 '08 PCGAMESS performance to the max! Tae-Yun Park (2043)
- Tue Feb 26 '08 Troubles with NT-MPICH v 1.5.0 Maurizio Ciofalo (1499)
- Mon Feb 25 '08 Starting PC-GAMESS with LOW priority Slawomir Janicki (1576)
- Sat Feb 23 '08 principal axis/ extended basis function Allan Abraham (1790)
- Thu Feb 21 '08 Auto input generation tool accounting for symmetry & unique atoms info? Tae-Yun Park (1715)
- Mon Feb 18 '08 PCGAMESS default OPT options compared to G03? Tae-Yun Park (1942)
- Sat Feb 16 '08 How to Calculate the frequency-dependent polarizability & optical rotation? Yangsoo Kim (3048)
- Sat Feb 16 '08 Automizing OPT & FREQ followed by Raman calculation? Tae-Yun Park (1903)
- Tue Feb 12 '08 relativity , Richard (1761)
- Sun Feb 10 '08 How to change rsh to ssh? Vitaliy Gorbenko (1619)
- Fri Feb 8 '08 HESSIAN restart Slawomir Janicki (1883)
- Wed Feb 6 '08 spin components of the MP2 correlation energy Jozsef Csontos (1695)
- Wed Feb 6 '08 Uncompressing PCGAMESS on Ubuntu (and probably other distros too) Fernando Muniz (1629)
- Tue Feb 5 '08 NBO 5.0 Zoran Matovic (1835)
- Tue Feb 5 '08 PC Gamess with SLURM Vitaliy Gorbenko (1634)
- Tue Feb 5 '08 input & mpirun command of benchmark results ? Tae-Yun Park (1611)
- Sat Feb 2 '08 Semop lock failed...? Tae-Yun Park (2932)
- Fri Feb 1 '08 generating spin density plot Mike (2534)
- Thu Jan 31 '08 electron density and radial distribution? esra (1635)
- Wed Jan 30 '08 Specific options corresponding to Gaussian03 Opt keyword? Yangsoo Kim (1677)
- Fri Jan 25 '08 Optimization error regarding the number of translation/rotation modes Cun Liu (2918)
- Thu Jan 24 '08 How to force PCGAMESS to use other file name then PUNCH? Igor Shcherbakov (1931)
- Sun Jan 13 '08 Mixed cluster/SMP execution Ivan Fedyanin (1631)
- Sat Jan 12 '08 Spin-orbit coupling(SOC) Yubing.Si (1702)
- Sat Jan 12 '08 error with remote command ahmed (1588)
- Sat Jan 5 '08 JOB HAS EXHAUSTED ITS CPU ALLOTMENT pheidrias (1716)
- Mon Dec 31 '07 help with parallel benchmark volker (1813)
- Sat Dec 29 '07 PCGAMESS under OpenSUSE Linux Anatoliy Volkov (1900)
- Mon Dec 24 '07 EXECUTION OF GAMESS TERMINATED ABNORMALLY venkataramanan (2401)
- Sun Dec 23 '07 PC GAMESS version 7.1 to version 7.1.5 update information Alex Granovsky (1605)
- Fri Dec 21 '07 Problems with new 7.1 version in beowulf cluster jobs Zoran Matovic (1711)
- Thu Dec 20 '07 Functional with asymptotic behavior correction Khimich (1709)
- Sat Dec 15 '07 GAMESS optimization error Amit (1919)
- Sat Dec 15 '07 Facio documentation Amit (2674)
- Tue Dec 11 '07 Question about CEP-31G* basis set Pasquale (5676)
- Mon Dec 10 '07 running jobs on 12cpus demands more time than 8 cpus? Zoran Matovic (2087)
- Wed Dec 5 '07 Deletion of stored intermediate files: MOINTS Prasad Yedlapalli (2125)
- Thu Nov 22 '07 bsse correction 2 Solntsev Pasha (4372)
- Wed Nov 21 '07 improper scf steps hohni (1972)
- Tue Nov 20 '07 bsse correction Solntsev Pasha (2140)
- Fri Nov 16 '07 Parallel PCGAMESS memory usage Prasad Yedlapalli (3077)
- Thu Nov 8 '07 Raman Spectra Adam Sykes (2384)
- Tue Nov 6 '07 pcgamess, fc7 and liblam.so.0 Solntsev Pasha (2077)
- Thu Oct 18 '07 DLC again: internal to cartesian convergence warning Richard (2166)
- Tue Oct 16 '07 Constrained Geometry optimization using cartesian coordinates mantey (2199)
- Tue Oct 9 '07 TDDFT/TDA memory Richard (2250)
- Mon Oct 1 '07 Feature request - meta-GGA DFT functionals Roman Zubatyuk (4191)
- Mon Oct 1 '07 Memory requiremetns for the new MP2 gradient code Roman Zubatyuk (7829)
- Sun Sep 30 '07 functions with angular momenta higher than g Dmitriy (1829)
- Mon Sep 24 '07 DLC and dihedral constraint Richard (2083)
- Sat Sep 22 '07 NMR GIAO Method Adam Sykes (2573)
- Mon Sep 17 '07 two quad machines cluster Zoran Matovic (2209)
- Sun Sep 9 '07 Linux or Windows; Xeon Quad or Dual core? Rudy (2062)
- Thu Sep 6 '07 Release of the final PC GAMESS version 7.1 Alex Granovsky (2142)
- Fri Aug 31 '07 SCC-DFTB marcos Villarreal (2142)
- Mon Aug 27 '07 Density of States in PC GAMESS Vitaliy Gorbenko (2346)
- Sat Aug 4 '07 Problem with calculation of dipole transition moments Ilya Ioffe (1917)
- Sat Aug 4 '07 Unable to Project DLC Adam Sykes (2166)
- Sat Aug 4 '07 Version of PC GAMESS Solntsev Pasha (2078)
- Wed Jul 18 '07 Problems with DFT calculations Ricardo (2006)
- Tue Jul 17 '07 create external basis set file for , ECP external basis input lirui (2046)
- Tue Jul 10 '07 UDFT SCF convergence Mikhail Mikhailov (2224)
- Sat Jul 7 '07 How many cores? Damodaran Krishnan (2168)
- Wed Jun 27 '07 mpirun - wasn't in the Linux version (pcgamess_linux_mpich_p4.zip) Dr Adrian Stevens (2014)
- Wed Jun 27 '07 Beta test program of the PC GAMESS v. 7.1 final RC is just started. Alex Granovsky (2309)
- Tue Jun 26 '07 Is there PC-GAMESS version for intel Itanium 2 CPU? Denis Tarasov (2116)
- Mon Jun 18 '07 GABEDIT Christopher Wilson (2527)
- Thu Jun 7 '07 Basic Tutorial for PC GAMESS Kalju Kahn (3221)
- Wed May 30 '07 Time Dependent DFT using GAMESS Aahana (2867)
- Sun May 20 '07 Beta version of JOB for Linux is available for download Alex Granovsky (2379)
- Thu May 17 '07 Second-Order MRCI Kris (2158)
- Tue May 15 '07 PC GAMESS goes into idle state Roman Zubatyuk (2338)
- Mon May 14 '07 DFT settings for reference calculations Richard (2117)
- Wed May 9 '07 Cosmo in PC-Gamess Matthew (2449)
- Wed May 9 '07 Need more spheres for PCM Matthew (2438)
- Tue May 8 '07 TDDFT with or without TDA Pedro Silva (2525)
- Fri May 4 '07 ERROR: MEMORY REQUEST EXCEEDS MAXIMUM. greisen (3364)
- Sun Apr 15 '07 DLC and nonvdw Richard (3009)
- Fri Mar 16 '07 using IFRZAT rabin rabe (3600)
- Mon Mar 5 '07 Simulation of reaction greisen (2851)
- Mon Mar 5 '07 Another PC GAMESS parallel benchmarks Alex Granovsky (2886)
- Mon Mar 5 '07 JOB - Macrolanguage for PC GAMESS - is available for download Alex Granovsky (2891)
- Sat Mar 3 '07 NEW USER OF PCGAMESS neeraj misra (2707)
- Fri Mar 2 '07 Upgrade to NBO 5.x James A Hoobler (2710)
- Thu Mar 1 '07 TDDFT gradient Khimich (2723)
- Wed Feb 21 '07 New PC GAMESS parallel benchmarks Alex Granovsky (2156)
- Thu Jan 18 '07 Multiple-step job Dong Xu (2522)
- Fri Jan 12 '07 mp2 full core calculation Dong Xu (2496)
- Sat Dec 23 '06 Symmetry Problem Dong Xu (2716)
- Thu Dec 21 '06 "FSF: fatal error no. 0xFFFFFFFB in sub PACKWRIT on unit 8" error in a MP2/cc-pVQZ job Dong Xu (2923)
- Wed Dec 20 '06 Spin components of E(2) in MP2 calculation? Dong Xu (2341)
- Wed Dec 20 '06 Questions about running PC GAMESS over MPI Dong Xu (2610)
- Wed Dec 20 '06 PCGAMESS for Mac OS X? Carlos A. Trallero (2439)
- Mon Dec 11 '06 $elden Francisco Burgos (2114)
- Fri Dec 1 '06 Overlap Matrix Francisco Burgos (2635)
- Thu Oct 26 '06 Quiestion about PES and atomoc basis Francisco Burgos (2473)
- Mon Oct 23 '06 Week interactions and levels of theory Solntsev Pasha (2151)
- Thu Oct 19 '06 P2P and MPI/LAM Carlos A. Trallero (2313)
- Thu Oct 12 '06 Check examXX.inp output Carlos A. Trallero (2290)
- Thu Oct 12 '06 PES with rsurface Francisco Burgos (2952)
- Sun Oct 8 '06 In the case of "too big system" for shells reordering Y. Matsubara (2117)
- Mon Sep 25 '06 Surface and BSSE Solntsev Pasha (2373)
- Tue Aug 29 '06 PCM model Pedro Silva (2823)
- Fri Aug 18 '06 External basis set file Roman Zubatyuk (2630)
- Tue Aug 15 '06 New PC GAMESS benchmarks data Alex Granovsky (2387)
- Mon Jul 31 '06 PC GAMESS ignores FVALUE? Roman Zubatyuk (2282)
- Mon Jun 5 '06 Parallel MP2 gradient Alex Kargovsky (2546)
- Sun May 28 '06 inputs for transition metal calculations silmar andrade (2463)
- Fri May 26 '06 Welcome to the PC GAMESS discussion club! Alex Granovsky (2559)