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- Sat Apr 20 '24 5:20pm command line for firefly820 with openmpi-1.6.x makhyoun (3757)
- Thu May 27 '21 0:39am HESSIAN CALCULATION
Lucas (8027)
- Tue Jan 26 '21 5:59pm Firefly is on Twitter! FF admin (5759)
- Fri Jan 8 '21 4:31am Fatal error in DOVESHIFTX, error code = -1 Alexandra Freidzon (3427)
- Sun Aug 16 '20 4:32pm Question on TDDFT/PCM Fumihito Mohri (2902)
- Thu Aug 13 '20 12:27pm MCSCF does not recognize convergence, continues to iterate Bernhard Dick (1904)
- Wed Aug 12 '20 7:46pm Issues with running Firefly on Intel Cannonlake, Goldmont Plus or AMD Ryzen 3000 "Zen 2" processors. FF admin (5444)
- Fri Feb 28 '20 1:57pm My condolences to Alex's family and the Firefly team Michael D. Bartberger (3594)
- Mon Nov 18 '19 12:15pm Unreasonable energies in XMC-QDPT2 Bernhard Dick (3264)
- Fri Sep 13 '19 9:32am Difference between RUNTYP=GRADIENT and RUNTYP=NUMGRAD GrEv (2893)
- Sun Jun 16 '19 7:36am Is this forum dying? David Shobe (3143)
- Fri Jun 7 '19 1:55pm Calculation of zero-field splitting Bernhard Dick (2663)
- Wed Apr 10 '19 12:49pm Is it possible to drop out some configurations (determinants) in MCSCF calculation? GrEv (2284)
- Sat Mar 9 '19 4:52pm TOO MANY ITERATIONS IN CPKS Andrey Degtyarev (2269)
- Mon Feb 11 '19 4:18am IRC example? David Shobe (1423)
- Thu Jan 17 '19 4:12am What would you like to see in upcoming versions of Firefly? David Shobe (1308)
- Mon Nov 26 '18 8:27am Polarizability calculations... Siddheshwar Chopra (1317)
- Wed Nov 21 '18 1:54pm Signal 7 for intelMPI version Andrey Degtyarev (857) {1}
- Mon Sep 24 '18 6:23am Converting firefly output file to .molden of .fch... Siddheshwar Chopra (1550)
- Mon Jul 30 '18 7:30am size consistency David Shobe (1595)
- Wed Jul 25 '18 1:15am Spin-orbit couplings only between states of consecutive CI calculations? Bernhard Dick (1290)
- Sat Jul 14 '18 3:05pm , Error about RSURFACE:GRADIENT OUT OF RANGE Fumihito Mohri (1233)
- Wed Jun 20 '18 11:13am Error: Unable to create the output file, Siddheshwar Chopra (1183)
- Tue Jun 19 '18 2:59pm Error: HYDU_create_process Siddheshwar Chopra (1311)
- Tue Jun 19 '18 12:47pm Estimating MAX size of swap files Ivan (971)
- Mon Jun 4 '18 1:45pm Example of $CUBE input for electron density difference between chosen states Michal Krompiec (1057)
- Tue May 29 '18 12:03pm C-type auxiliary basis sets for Dunning's basis sets? Michal Krompiec (1098)
- Fri May 18 '18 10:15pm Problem fixing torsional angle in during geometry optimization with SA-CASSCF Rami (690)
- Fri May 11 '18 11:59am The best electrostatics? Alexey Nikitin (1182)
- Wed Mar 28 '18 10:16pm To Firefly users: pending questions on Firefly forum will be answered soon. Alex Granovsky (1455)
- Wed Mar 28 '18 5:38pm Firefly and OpenMPI 2.1 Bernhard Dick (1155)
- Sun Mar 25 '18 4:55pm ERROR: NEGATIVE OVERALL NUMBER OF ELECTRONS!-BSSE Siddheshwar Chopra (1091)
- Thu Mar 15 '18 2:16pm state-averaged restricted active space SCF Michal Krompiec (889)
- Tue Mar 13 '18 6:33am Error: Memory could not be written. Siddheshwar Chopra (1341)
- Thu Mar 1 '18 10:49am COSMO radii Alexey Nikitin (1357)
- Sat Feb 24 '18 6:23pm TDDFT Dr Parvin (1534)
- Wed Feb 21 '18 10:41pm Getting ROHF lower-spin (two-determinant) wavefunction with MCSCF GrEv (1331)
- Fri Feb 9 '18 9:46pm Option IJORBS GrEv (1284)
- Fri Feb 9 '18 10:29am Very high memory requirement for BSSE calculations. Siddheshwar Chopra (1296)
- Mon Feb 5 '18 4:33pm Printing J and K matrix elements GrEv (1269)
- Sun Feb 4 '18 11:56pm Firefly inserts blank lines David Shobe (1185)
- Sat Feb 3 '18 2:14am SCF unstable from beginning in ma-def2-TZVP basis. Ian Dunn (1475)
- Thu Feb 1 '18 6:11am front end for Firefly?, David Shobe (990)
- Wed Jan 31 '18 10:17pm SCF does not converge, oscillates wildly from beginning. Ian Dunn (1185)
- Tue Jan 30 '18 7:51pm Parallel Firefly with many processors. Ian Dunn (1390)
- Mon Jan 29 '18 0:17am ma-def2 basis set Ian Dunn (1290)
- Mon Jan 29 '18 0:15am Using external basis sets Ian Dunn (819)
- Wed Jan 24 '18 11:37pm How do I get a better initial guess (SnI3)? David Shobe (1156)
- Wed Jan 24 '18 6:53pm Problem running XMCQDPT2 calculation with large (16e,16o) active space Martial Boggio-Pasqua (983)
- Fri Jan 19 '18 3:44pm Relaxed scan along bending mode across linear structure Bernhard Dick (981)
- Sat Dec 30 '17 7:16am Diffcult convergence of CI optimization Panwang Zhou (1354)
- Mon Dec 25 '17 5:21pm How to repeat a vibrational analysis without repeating the SCF? Bernhard Dick (1133)
- Sat Dec 23 '17 2:48pm DFT-Optimization of excited triplet state with specific symmetry Bernhard Dick (1230)
- Sat Dec 23 '17 2:40pm static polarizability of an electronically excited state Bernhard Dick (1081)
- Mon Dec 4 '17 6:21am Puzzled results from MCSCF geometry optimization Panwang Zhou (1273)
- Mon Oct 16 '17 1:03pm Memory requirements increase with mwords Dawid (1105)
- Tue Oct 10 '17 10:25pm We are back online! Alex Granovsky (1243)
- Thu Sep 28 '17 2:43pm which torsions must be removed in RSURFACE? Bernhard Dick (1163)
- Tue Sep 12 '17 2:43pm Errors in calculating large molecules Andrey Degtyarev (1243)
- Fri Sep 8 '17 1:51am How should one use Firefly with IntelMPI? (SOLVED) olgerdovich (888)
- Fri Sep 1 '17 6:01pm On the level at which properties in (X)MCQDPT2 calculations are computed GrEv (1044)
- Fri Sep 1 '17 5:39pm On MKLNP and NP options in FF GrEv (1270)
- Thu Aug 31 '17 10:25pm icharg command not read Chauvin (1129)
- Thu Aug 24 '17 9:39am "Unable to generate DLC" error while using "IFRZAT" Siddheshwar Chopra (933)
- Tue Aug 22 '17 3:12pm cmd launching FF through MS-MPI never exits Maurizio Ciofalo (1161)
- Thu Jul 27 '17 10:52pm Converging issue on Calculating an Sb containing Ni Complex Samuel (933)
- Wed Jul 26 '17 8:51am Has anybody checked for spin contamination while using UHF? Siddheshwar Chopra (991)
- Thu Jul 13 '17 1:40am Firefly / AIMALL compatibility? David Shobe (1078)
- Fri Jul 7 '17 12:43pm XMCQDPT with RI Michal Krompiec (1045)
- Fri Jul 7 '17 12:19pm Is it possible to compute Photoelectron spectra? Siddheshwar Chopra (1226)
- Thu Jul 6 '17 8:58am Computation of hydrogen adsorption is becoming too slow. Siddheshwar Chopra (1128)
- Tue Jul 4 '17 6:15pm RSURFACE: MCSCF optimization followed by PT2? Bernhard Dick (996)
- Wed Jun 21 '17 1:08pm Use of a particular point group in the calculation GrEv (798)
- Tue Jun 20 '17 8:56pm LARGE difference (0.03 Hartree) in SCF energy for the same geometry in D3 and C2 symmetry GrEv (711)
- Thu Jun 15 '17 11:04pm Is this spin-orbit calc on SnH legit? David Shobe (1110)
- Sat Jun 10 '17 1:57pm XMCQDPT2 ground- and excited-state dipole moments Dawid (895)
- Fri Jun 9 '17 6:30pm no spin-orbit splitting in Sn triplet 5s2 5p2? David Shobe (1073)
- Thu Jun 8 '17 1:44pm guess=moread apparently not working well with ecp=read Pedro Silva (1151)
- Wed Jun 7 '17 3:59pm Optimize the DA-complexe geometry using PCM Khimich (1017)
- Tue Jun 6 '17 0:36am $TRANST group documentation? David Shobe (1281)
- Mon Jun 5 '17 2:45pm CASSCF stalls for big job on 24 processors Dawid (1129)
- Mon Jun 5 '17 1:44am How can one twist phenanthroline ligands in Cu(phen)2+ during PES scan? olgerdovich (1554)
- Wed May 31 '17 1:34pm Spin-Orbit coupling at XMCQDPT2 level? GrEv (1106)
- Tue May 30 '17 3:32pm Running Firefly in the cloud (Amazon Web Services and the like) Michal Krompiec (882)
- Sat May 27 '17 10:14pm Firefly on MacBook Air- Restarts Masoud Nahali (996)
- Fri May 26 '17 6:05am Problem on runging Firefly 8.2 with openmpi 1.8.x and 2.0.x Panwang Zhou (1071)
- Tue May 23 '17 11:03pm spin-orbit prerequisites David Shobe (1143)
- Sat May 20 '17 0:45am Distortion constants Eugen (2151)
- Wed May 17 '17 1:51pm Running Firefly in AWS? Michal Krompiec (4772)
- Sat May 13 '17 11:38am Different ROHF energies in GAMESS, MOLPRO and ORCA Bernhard Dick (5440)
- Tue Apr 25 '17 4:28pm With respect to which point is the permanent dipole moment calculated? GrEv (47778)
- Tue Apr 25 '17 2:23pm Some general questions on CP-MCSCF and options related to computing 2e-integrals GrEv (49766)
- Thu Apr 20 '17 3:49pm What average speed-up of XMCQDPT2 calculations can be expected due to RI? GrEv (1201)
- Fri Apr 14 '17 10:52am How to interpret the values for ivec1 and igrp1 variables? Setia (1271)
- Tue Apr 11 '17 3:38pm numbering of states with ALDET-MCSCF, (X)MCQDPT2, and Conical Intersections Bernhard Dick (1009)
- Tue Apr 11 '17 3:11pm memory allocation for CASSCF Alexandra Tsybizova (1309)
- Fri Apr 7 '17 4:07pm Printing MP2 natural orbitals in the output file (to be used for visualization) GrEv (1208)
- Fri Mar 31 '17 3:52pm Crash: ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN Bernhard Dick (1467)
- Mon Mar 27 '17 11:18am crash in SURFACE scan in routine SRFONE Bernhard Dick (1237)
- Fri Mar 24 '17 2:07pm Firefly 64-bit code? Alexandra Tsybizova (1207)
- Thu Mar 23 '17 12:58pm Errors running Firefly Alexandra Tsybizova (1460)
- Wed Mar 22 '17 0:37am crash after MCSCF in routine DOVESHIFTX Bernhard Dick (1300)
- Tue Mar 21 '17 4:27am Crossing between a singlet and a triplet state Bernhard Dick (1775)
- Sat Mar 18 '17 3:09pm WFX by Firefly with the support of ECP Wenli Zou (1188)
- Sat Mar 18 '17 10:54am How to do an unrelaxed SURFACE scan of a dihedral angle in DLC? Bernhard Dick (978)
- Thu Mar 16 '17 2:00pm Can we study Fermi level shifting in FIREFLY? Siddheshwar Chopra (1020)
- Wed Mar 15 '17 11:46pm BSSE with DFT Adnan AK (1382)
- Tue Mar 14 '17 5:56pm Dump of registers follows (caught signal 11) Andrey Degtyarev (2466)
- Thu Mar 9 '17 10:31pm A VALUE WAS GIVEN FOR A VARIABLE H NOT FOUND IN THE Z-MATRIX Dawid (1128)
- Sun Mar 5 '17 3:41pm keyword FRGCUT not recognized in $DRC group Bernhard Dick (1442)
- Sat Mar 4 '17 12:09pm Polarizability and hyperpolarzability computation in firefly Adnan AK (1378)
- Tue Feb 28 '17 4:32pm Inaccuracy in the manual GrEv (1157)
- Sun Feb 26 '17 9:09pm electrostatic calculation stops Masoud Nahali (1114)
- Fri Feb 24 '17 2:18pm SA2-CAS(2,2) calculation with cistep=ALDET and ISPIN=0 GrEv (1386)
- Tue Feb 21 '17 11:35pm Job does not stop after TIMLIM is reached Bernhard Dick (1455)
- Sun Feb 19 '17 9:51am Optimize degenerate states in state-av. MCSCF: GEO-OK no longer supported? Bernhard Dick (1136)
- Sat Feb 18 '17 7:56pm MCSCF crashes, but no hint what went wrong Bernhard Dick (955)
- Tue Feb 14 '17 11:35am Is Raman spectrum calculation highly computationally intensive? Siddheshwar Chopra (962)
- Thu Feb 2 '17 7:39pm Constrained geometry optimization in DLC with many frozen atoms: how to freeze the atoms? GrEv (1006)
- Thu Feb 2 '17 6:10pm Visualization of unoccupied MCSCF orbitals Dawid (1045)
- Sat Jan 28 '17 4:08pm Facing memory issue in BSSE calculations. Siddheshwar Chopra (1315)
- Thu Jan 26 '17 5:15pm ADDRESS 0x094152CA HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S) Pedro Silva (1003)
- Fri Jan 6 '17 11:56am MCSCF does not converge with high precision Dawid (1412)
- Wed Jan 4 '17 8:26pm Excited-state geometry optimization with numerical gradients Dawid (1182)
- Fri Dec 23 '16 5:37pm Number of states in XMCQDPT2 Maksim Shundalau (1126)
- Fri Dec 23 '16 4:34pm Parallel geometry optimization with XMC-QDPT2 Dawid (989)
- Wed Dec 14 '16 4:10pm Restart via irest=1 or 2, in the case of runtyp=rsurface, functions incorrectly GrEv (1078)
- Tue Dec 13 '16 11:49am Manual parallelization of frequency calculations by computing Hessian in parts GrEv (929)
- Sun Dec 4 '16 3:59pm KBr molecule - B3LYP1 optimization failed (SCF not converged) Marko Mitic (1275)
- Thu Nov 24 '16 1:19pm TDMs for spin-mixed states Maksim Shundalau (1012)
- Tue Nov 22 '16 9:07pm Converting Gaussian chk/fchk files to PUNCH files Rami (1126)
- Wed Nov 2 '16 8:24pm Question on IRC procedure in FF GrEv (1258)
- Mon Oct 31 '16 6:50pm Punching Hessian during geometry optimization GrEv (1549)
- Sat Oct 29 '16 8:48pm Options for SPLINE and CONFIT in the case of ORDER=4 for optimizing conical intersections GrEv (842)
- Sat Oct 29 '16 5:14pm not enough memory Masoud Nahali (1028)
- Sat Oct 29 '16 12:24pm LANL1MB basis set Masoud Nahali (1077)
- Sat Oct 29 '16 10:24am NEDA analysis with NOBOND got stocked at the step "ITER EX DEM TOTAL ENERGY" Adebayo A. Adeniyi (1398)
- Thu Oct 27 '16 10:12am NBO 6 Masoud Nahali (1309)
- Wed Oct 26 '16 6:50pm Web search function and MAsK don't work TG3D (1389)
- 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 (951)
- Tue Oct 25 '16 12:07pm Unphysical XMCQDPT2 energies when scanning along normal coordinate Ole_ (940)
- Sat Oct 22 '16 11:50am Optimization of conical intersection with penalty function method: how to control the gap? GrEv (1297)
- Tue Oct 11 '16 4:20pm *** ERROR, ILLEGAL BASIS FUNCTION TYPE=B IGAUSS= 5 Siddheshwar Chopra (956)
- Wed Oct 5 '16 11:12pm MacMolPlt v7.7 (Win) will not display FF v8.2.0 MOs (*.OUT files) TG3D (746)
- Tue Oct 4 '16 11:29pm Correct command line -np parameter value TG3D (806)
- Tue Oct 4 '16 0:32am Kannemann and Becke's GGA PW86PBE-XDM functional in Firefly? TG3D (1051)
- Fri Sep 30 '16 8:06pm Intel MPI Library Runtime for Linux to run firefly Veinardi Suendo (797)
- Wed Sep 21 '16 4:36pm Firefly version 8.2.0 for Mac OS X Alex Granovsky (722)
- Tue Sep 20 '16 4:17pm A couple of comments on Firefly v. 8.2.0 Alex Granovsky (1308)
- Tue Sep 20 '16 10:57am Trudge optimization Maksim Shundalau (1080)
- Mon Sep 19 '16 9:41pm Available: updated documentation, auxiliary basis libraries Thomas Pijper (1305)
- Mon Sep 19 '16 7:47pm Firefly version 8.2.0 is now available for download. Alex Granovsky (1406)
- Fri Sep 16 '16 2:03pm How to get double numerical basis set with polarization (DNP) in FIREFLY... Siddheshwar Chopra (1252)
- Wed Sep 14 '16 10:02pm A query regarding PCM solvation energies when two separated solutes are present in the same system Pedro Silva (912)
- Tue Sep 13 '16 5:34am problem with NBO NEDA analysis Adebayo A. Adeniyi (991)
- Wed Sep 7 '16 5:49pm Problem to optimize minimum energy conical intersection (MECI) for SHIFT less than 0.005 GrEv (674)
- Tue Aug 30 '16 9:22pm Outputing lowdin/mulliken charges and spins at every step Pedro Silva (799)
- Mon Aug 29 '16 5:06pm Is it possible to print out MCSCF orbitals at the end of geometry optimization GrEv (650)
- Thu Aug 11 '16 1:06am Geometry optimization problem with MCSCF with ECP in C3 symmetry. Alex Nest (1040)
- Wed Aug 10 '16 8:59pm Short technical question on temporary files of FF GrEv (651)
- Fri Aug 5 '16 2:07am Restarting incomplete RUNTYP=Hessian problem. Amir Nasser Shamkhali (821)
- Wed Aug 3 '16 1:44pm Increasing weight of exact HF-exchange in functional (option HFX) in TDDFT calculations GrEv (799)
- Fri Jul 29 '16 1:22pm Scan along 2 coordinates: how to make both coordinates change at each step of scan? GrEv (880)
- Thu Jul 28 '16 12:34pm Options for MP2 geometry optimization for large systems GrEv (822)
- Sat Jul 23 '16 1:11am Strange B3lYP geometry opt for EtSnCL3 with LANL2DZdp ecp and basis for Sn and Cl olgerdovich (1021)
- Sat Jul 9 '16 1:10pm Dispersion correction in TDDFT geometry optimizaton calculations? GrEv (907)
- Mon Jun 13 '16 6:16pm Option -sector:0x00000002 GrEv (953)
- Thu Jun 9 '16 3:51pm Quadrupole moments Alan (867)
- Wed Jun 8 '16 4:09pm Difference between excited state and ground state density Michal Krompiec (998)
- Thu Jun 2 '16 8:47pm What is the gradient printed in the output during min. energy conical intersection search GrEv (1008)
- Mon May 23 '16 2:18pm Can this frequency be ignored..from hessian run? Siddheshwar Chopra (766)
- Wed May 11 '16 12:31pm Optimization of Intersystem Crossing (ISC) between S1 and T1 GrEv (1021)
- Fri May 6 '16 8:59pm Question on CSFs: the same CSFs in the WF expansion GrEv (851)
- Fri Apr 29 '16 1:26pm orbital energy output Remi (944)
- Fri Apr 15 '16 8:26pm Question on various recommended thresholds for SA-MCSCF gradient calculations GrEv (889)
- Thu Apr 14 '16 4:23pm EFP in MCSCF calculations GrEv (764)
- Thu Apr 14 '16 3:46pm Efficiency of calculations for different basis sets GrEv (947)
- Mon Apr 4 '16 0:12am E(MP4) - E(MP3) = -26 hartrees? David Shobe (1050)
- Sun Apr 3 '16 10:30pm D-PCM parameters for MeCN olgerdovich (940)
- Thu Mar 31 '16 2:41pm basic question Remi (895)
- Wed Mar 23 '16 7:00am Too many iterations in CPHF (MP2 gradient calc) David Shobe (989)
- Tue Mar 22 '16 2:03pm Restarting Hessian calculation for optimized geometry.. Siddheshwar Chopra (1046)
- Tue Mar 15 '16 4:03pm Question on optimization of conical intersections using method CONIC GrEv (766)
- Fri Mar 11 '16 12:24pm How to get Hamiltonian of a material? Siddheshwar Chopra (1088)
- Thu Mar 10 '16 2:21am The first SCF step is a disaster David Shobe (972)
- Mon Mar 7 '16 4:16pm Accuracy of computed energy Lucas (821)
- Sun Mar 6 '16 4:06pm Alternative NBO code / moden-format PeterP (1018)
- 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 (861)
- Fri Mar 4 '16 11:52am number of atoms ( comparing Macmolplt and Chemcraft ) Masoud Nahali (919)
- 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 (1067)
- Tue Mar 1 '16 3:39pm Question on MKLNP and NP options GrEv (996)
- Mon Feb 15 '16 2:25pm Performance of numerical geometry optimization in FF GrEv (842)
- Fri Feb 12 '16 5:39pm Interface for QM/MM calculations with FF GrEv (706)
- Wed Feb 10 '16 11:09pm Ghost torsion definition GrEv (759)
- Thu Feb 4 '16 9:35pm Printing out the energy of all states during SA-MCSCF geometry optimization GrEv (849)
- Fri Jan 29 '16 7:25pm Different basis sets for different atoms Henrique C. S. Junior (808)
- Sat Jan 23 '16 8:36am Silver NHC carbene Jawwad (919)
- Mon Jan 18 '16 8:36pm Syntax for linking input file Franklin Chen (754)
- Mon Jan 18 '16 5:09pm Problems with optimization in DLC with atoms having frozen Cartesian coordinates GrEv (814)
- Thu Jan 14 '16 7:51pm How to freeze rotation of the atoms frozen with IFRZAT keyword GrEv (854)
- Thu Jan 14 '16 1:25pm Is optimization in DLC with some frozen internal coordinates AND in addition some frozen Cartesian coordinates possible? GrEv (992)
- Tue Jan 12 '16 12:16pm Problem with SOC (spin-orbit coupling) calculations Maksim Shundalau (967)
- Tue Dec 29 '15 7:48pm calculation using aug-cc-pvtz basis set Mridula Guin (1205)
- Thu Dec 17 '15 12:18pm Inconvenience with visualization of orbitals when number of shells > 1000 GrEv (1575)
- Fri Dec 11 '15 5:40pm Is optimization in DLC with some frozen Cartesian coordinates possible? GrEv (810)
- Mon Dec 7 '15 11:29pm Documentation updated Thomas Pijper (1124)
- Mon Dec 7 '15 12:39pm How to output info on CSF decomposition of the states during SA-MCSCF geometry optimization GrEv (976)
- Fri Dec 4 '15 10:55pm CI job using PCM Andre (850)
- Thu Dec 3 '15 5:20pm Use of the same initial orbitals during geometry optimization with MCSCF GrEv (1016)
- Mon Nov 30 '15 6:00pm Weight of the reference in the XMCQDPT2 WF GrEv (1007)
- Fri Nov 27 '15 6:06pm EDSHFT parameter in XMCQDPT2 calculations GrEv (948)
- Wed Nov 25 '15 9:51am How tdprp works Kaushik Hatua (826)
- Wed Nov 18 '15 6:24pm dipole moment Mihai Medeleanu (1044)
- Sat Oct 31 '15 1:34am Some Questions on CI (GUGA) PeterP (1169)
- Tue Oct 20 '15 9:23am Request to add Long Ranged Functionals... Siddheshwar Chopra (1044)
- Fri Oct 16 '15 11:07am Reduce disk space for large MP2 jobs Yura Vishnevskiy (993)
- Wed Sep 23 '15 0:09am Can't freeze multiple bond lengths in GAMESS-US. Any ideas as to why? Mr. Cho (1279)
- Sat Sep 19 '15 0:36am Some input file run while others refuse to run Adebayo A. Adeniyi (1156)
- Tue Sep 15 '15 8:40pm MP2 geomerty oscillation Pavlo Solntsev (820)
- Thu Sep 3 '15 10:35pm Documentation updated Thomas Pijper (1113)
- Thu Sep 3 '15 8:34pm Firefly version 8.1.1 is available for download Alex Granovsky (1254)
- Wed Sep 2 '15 12:28pm Generation of NTOs... Siddheshwar Chopra (1025)
- Mon Aug 31 '15 12:08pm Large CI calculations with Firefly Evge (1079)
- Sun Aug 30 '15 0:50am (Relaxed) surface scan PeterP (1208)
- Thu Aug 20 '15 12:21pm Differences between MCSCF and XMCQDPT2 results Panwang Zhou (1170)
- Thu Aug 20 '15 10:56am fatal error in MP2 single point energy calculation Mridula Guin (879)
- Wed Aug 19 '15 3:23am IRC run: please, explain how to get result olgerdovich (1239)
- 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 (1234)
- Wed Aug 12 '15 6:39am FATAL: TOO MANY ITERATIONS IN CPKS!...In TDDFT Siddheshwar Chopra (1118)
- Mon Aug 3 '15 8:22am A question about XMCQDPT2 Maksim Shundalau (999)
- Mon Aug 3 '15 6:52am TDDFT related error.... Siddheshwar Chopra (1010)
- Thu Jul 30 '15 11:02pm Implementation of Plane wave basis set Rahul Singh (875)
- Wed Jul 29 '15 2:22pm TDPRP=.t. related question.... Siddheshwar Chopra (1022)
- Mon Jul 27 '15 2:18pm Can small imaginary frequencies be ignored? Siddheshwar Chopra (1077)
- Fri Jul 17 '15 8:33am Imaginary frequency Mridula Guin (1045)
- Tue Jul 14 '15 8:41am Calculation of dielectric constant at Freq= 1KHz.. Help needed. Siddheshwar Chopra (1130)
- Mon Jul 13 '15 1:37pm not enough memory David G. (1061)
- 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 (899)
- Mon Jul 6 '15 1:51am Semi-empirical calculations in Firefly Franklin Chen (927)
- Sun Jul 5 '15 7:50pm (SOLVED, UPDATED) imaginary frequency along H-bond, how to get rid of it? olgerdovich (1057)
- Sun Jul 5 '15 7:14pm How should one treat ET between singlet and doublet species? olgerdovich (966)
- Fri Jul 3 '15 1:45pm error while loading shared libraries: libmpich.so makhyoun (1267)
- Fri Jul 3 '15 1:41pm firefly linked to openmpi-1.6.x makhyoun (1265)
- Sat Jun 27 '15 6:09pm error while loading shared libraries: libmpich.so makhyoun (892)
- Thu Jun 25 '15 2:17am IRC for MEP calculation alexandra (744)
- Thu Jun 25 '15 0:08am Visualization of molecular orbitals Amir Nasser Shamkhali (1219)
- Wed Jun 24 '15 10:29pm Run on more than one node makhyoun (871)
- Wed Jun 24 '15 8:47am Standard perormance test Alex Nest (871)
- Wed Jun 24 '15 0:03am Dynamic Reaction Coordinate alexandra (877)
- Fri Jun 19 '15 10:18pm Calculation of Deformation Density Arshad Mehmood (960)
- Tue May 19 '15 2:10pm *ERR* FM-19 FORMAT missing repeatable edit descriptor Yura Vishnevskiy (1060)
- Mon May 18 '15 11:34am Batmaker for firefly Mridula Guin (1005)
- Thu May 14 '15 6:57am Optical Absorption---> Is it possible to study DIRECTIONAL absorption using TDDFT? Siddheshwar Chopra (823)
- Thu May 7 '15 2:58pm Firefly can not calculate PCM using semiempirical method atthar (1199)
- Sat May 2 '15 4:33pm I want to make clear about Solvation Free Energy atthar (1169)
- Tue Apr 28 '15 1:16pm How do I analyze AIM from Firefly/PC-GAMESS output? atthar (1257)
- Thu Apr 16 '15 7:32pm Conical Intersection Properties Dobromir Antonov Kalchevski (1063)
- Sat Apr 11 '15 1:24pm Running punch file for incomplete calculation Amir Nasser Shamkhali (1021)
- Fri Apr 10 '15 10:28am Documentation updated Thomas Pijper (1124)
- Wed Apr 8 '15 4:42pm Debian doesn't see firefly810 tadeusz (1232)
- Tue Apr 7 '15 3:13am I got negative frequency when i did semiempirical calculation using PM3 method atthar (969)
- Mon Apr 6 '15 8:56am Conical interestion Abhineet Agarwal (1252)
- Sat Apr 4 '15 9:08pm CASSCF and basis set extrapolation Äîáðîìèð Àíòîíîâ Êàë÷åâñêè (1032)
- Wed Apr 1 '15 1:32am linux installation error James Mao (1114)
- Tue Mar 31 '15 2:20am Error in ECP input Amir Nasser Shamkhali (964)
- Thu Mar 26 '15 10:36am Problem in calculation of DFT energy for a single atom Amir Nasser Shamkhali (1163)
- Wed Mar 18 '15 10:04am Why the MCSCF calculation drops the n orbital from active space? Panwang Zhou (1177)
- Wed Mar 11 '15 10:46pm $RSTART related question Stepan (854)
- Tue Mar 3 '15 5:18am Finite field equation kaushik hatua (1208)
- Wed Feb 25 '15 2:32pm 3 State conical intersection Abhineet Agarwal (1037)
- Fri Feb 20 '15 0:14am Problem with getting the SCF to converge sepehr (1896)
- Mon Feb 16 '15 5:25pm Transition dipole moments Siarhei (1099)
- Sat Feb 14 '15 7:20am **** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS Siddheshwar Chopra (1270)
- Mon Feb 9 '15 7:44pm Can not optimize geometry in MP2/aug-cc-pVDZ Alexander Vasyanin (1001)
- Mon Feb 2 '15 11:54am Can we use FIREFLY for studying Hydrogen storage on nanosheets/flakes?? Siddheshwar Chopra (977)
- Fri Jan 30 '15 8:27am How to determine the most favourable adsorption site on a parent sheet.. Siddheshwar Chopra (1187)
- Fri Jan 30 '15 2:42am Program to Generate $DATA for me, external basis sets Adam (1114)
- Tue Jan 27 '15 11:00am POLYMER GEOMETRY OPTIMIZATION sepehr (1138)
- Wed Jan 21 '15 5:07am SCF did not converge in the example system used by combo utility Lan Hua (1023)
- Mon Jan 19 '15 2:12pm Calculation of complexation constant in water using firefly Enrico (1153)
- Mon Jan 19 '15 11:53am Spin purification kaushik hatua (947)
- Tue Jan 13 '15 3:20pm cannot show the polarizability values Patrick SK Pang (1010)
- Sat Jan 10 '15 9:36pm RO-B3LYP crashes at the first SCF cycle for radical-anions of H-NO2 and Me-NO2 olgerdovich (1486)
- Fri Jan 9 '15 1:57am RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion olgerdovich (1436)
- Thu Jan 8 '15 6:18am Physical interpretation of wave function kaushik hatua (1043)
- Mon Jan 5 '15 4:46pm gamess installation on laptop AKHTAR ALI (936)
- Mon Jan 5 '15 12:59pm lennard jones potential calculation luca (1035)
- Sun Jan 4 '15 8:29am Frozen more than 300 Cartesian coordinates during geometry optimization Patrick SK Pang (932)
- Fri Jan 2 '15 1:12pm Potential energy surface scan using Cartesian coordinates Patrick SK Pang (1072)
- Wed Dec 24 '14 5:05am Geometry optimization using Cartesian coordinates Patrick SK Pang (1409)
- Sat Dec 13 '14 5:46am FATAL: TOO MANY ITERATIONS IN CPKS! Patrick SK Pang (1032)
- Fri Dec 12 '14 6:46pm Regarding usage of NONVDW... Siddheshwar Chopra (909)
- Tue Dec 9 '14 7:28pm 1,2-difluoro-ethane (Trans and Gauche energies). Mark Edgar (1221)
- Tue Dec 9 '14 2:45pm Unable to get rid of ONE imaginary frequency... Siddheshwar Chopra (962)
- Sat Dec 6 '14 6:56am Is there a FIREFLY android App available? Siddheshwar Chopra (1089)
- Fri Dec 5 '14 8:09am What should be the NZVAR value when symmetry is used....? Siddheshwar Chopra (891)
- Fri Nov 28 '14 4:40pm Simulation of Ag nanocluster. pratim (979) {1}
- Sat Nov 22 '14 0:09am Distance constraints Kevin (1270)
- Fri Nov 21 '14 7:33am MCSCF transition moment kaushik hatua (854)
- Wed Nov 19 '14 4:03pm MCSCF symmetry problem SergeyKassel (1110)
- Wed Nov 19 '14 7:00am unit of orbital energy in the firefly output Patrick SK Pang (909)
- Tue Nov 18 '14 11:20pm X+C Functional Pairings palma (853)
- Tue Nov 18 '14 6:57pm Performing a transition state calculation Kevin (1154)
- Mon Nov 17 '14 5:52am Spin-free Exact Two-component Theory in Firefly ganymede (872)
- Tue Nov 11 '14 7:51pm FATAL ERROR: AUFBAU PRINCIPLE VIOLATION DETECTED for TDDFT Pavlo Solntsev (1116)
- Sun Nov 2 '14 5:07pm Error in CIS calculation... Siddheshwar Chopra (1017)
- Mon Oct 27 '14 11:15pm MRCI Maksim Shundalau (946)
- Wed Oct 29 '14 5:07pm Re: MRCI Alex Granovsky (886)
- Mon Nov 3 '14 3:58pm Re^2: MRCI Maksim Shundalau (919)
- Thu Nov 6 '14 1:25pm Re^3: MRCI Alex Granovsky (719)
- Thu Nov 6 '14 11:34pm Re^4: MRCI Maksim Shundalau (931)
- Tue Nov 11 '14 11:56am Re^5: MRCI Alex Granovsky (986)
- Tue Nov 11 '14 1:18pm Re^6: MRCI Maksim Shundalau (1307)
- Tue Nov 11 '14 1:52pm Re^7: MRCI Alex Granovsky (820)
- Sun Dec 7 '14 1:43am Re^8: MRCI Maksim Shundalau (839)
- Wed Dec 10 '14 9:27pm Re^9: MRCI Alex Granovsky (742)
- Wed Oct 22 '14 12:49pm How to get the excited state properties printed in TDDFT output? Siddheshwar Chopra (1303)
- Fri Oct 17 '14 10:07am Problem getting NEDA fragment converged Adebayo A. Adeniyi (1234)
- Fri Oct 17 '14 7:58am Regarding the TDDFT state flipping feature.... Siddheshwar Chopra (993)
- Tue Oct 14 '14 10:12am Suggestion regarding addition of a feature to this discussion forum... Siddheshwar Chopra (1182)
- Thu Oct 9 '14 1:55am RedOx reaction in skewed geometry environment (modeling via wstate variation). alex (1016)
- Tue Sep 30 '14 9:10pm How to setup calculations for a twisted nanoribbon or bilayer graphene? Siddheshwar Chopra (1174)
- Sat Sep 27 '14 3:19am Orbitals sorting with firefly alex (1332)
- Sat Sep 27 '14 3:18am Is there any practical use of orbitals generated with NBO module? alex (1150)
- Thu Sep 25 '14 10:08pm Large Frequency for First Vibrational Mode Owen Williams (983)
- Wed Sep 24 '14 2:56pm MCSCF orbital ordering TianY (878)
- Tue Sep 23 '14 12:21pm How to check for acceptance of Kasha's rule from TDDFT data...? Siddheshwar Chopra (965)
- Sun Sep 21 '14 2:31pm geometry optimization slow rms convergance glori (1173)
- Thu Sep 18 '14 9:09pm FireFly bug in gvb/nbo for tripletes alex (1147)
- Thu Sep 18 '14 1:03am mcscf in a protein environment alex (1007)
- Wed Sep 17 '14 9:45am Help needed with the Transition density matrix determination and analysis.... Siddheshwar Chopra (818)
- Fri Sep 12 '14 6:16pm D4d symmetry in GAMESS SergeyKassel (1139)
- Fri Sep 12 '14 1:07am share pls your NBO experience alex (1114)
- Thu Sep 11 '14 7:21am Doubts regarding TDDFT calculations and excited state determination.... Siddheshwar Chopra (1059)
- Wed Sep 10 '14 9:58pm GUI for Firefly Michael Kausch (1348)
- Wed Sep 10 '14 3:19am MCSCF for a large system. alex (1231)
- Tue Sep 9 '14 3:30pm Energy rises and oscillate at the end of optimization Oleg Levitskiy (891)
- Sat Sep 6 '14 3:01pm SCF has not converged guilherme (1260)
- Wed Sep 3 '14 7:43pm Basis set Natalie (1094)
- Tue Sep 2 '14 3:48pm hessian_asymmetry Richard (1109)
- Mon Sep 1 '14 11:41am Oscillator strengths at SA-CASSCF level Anna Le (1070)
- Sat Aug 30 '14 4:22pm state orders of XMCQDPT TianY (865)
- Wed Aug 27 '14 2:13pm XMCQDPT calculation, excited states in ISTSYM=2, CSFS-Problem Johannes (975)
- Tue Aug 26 '14 1:18pm Regarding the CITYP=TDDFT calculation for the excited state Siddheshwar Chopra (1060)
- Sun Aug 24 '14 11:36pm Final release of Firefly version 8.1.0 is ready for your download Alex Granovsky (963)
- Thu Aug 21 '14 10:15pm enzyme modelling - entropy of a reaction and spin multiplicity alex (1057)
- Thu Aug 21 '14 3:00pm Natural orbitals for SA-MCSCF TianY (1028)
- Wed Aug 20 '14 3:06am DFT frequency calculation finishes as a single point Ivonne (1162)
- Fri Aug 15 '14 9:17am Cheating with basis sets alex (964)
- Thu Aug 14 '14 7:17am Is CAMB3LYP and WB97XD implemented kaushik hatua (1757)
- Sun Aug 10 '14 5:33am Stack backtrace problem guilherme (1123)
- Sat Aug 9 '14 0:13am Updated documentation for Firefly 8.1.0 Thomas Pijper (1287)
- Wed Aug 6 '14 9:02pm automatic removal of the bad shells alex (1224)
- Wed Aug 6 '14 2:40pm Request to add non equilibrium Green's function (NEGF) based I-V characteristics calculations... Siddheshwar Chopra (1145)
- Wed Aug 6 '14 8:22am visualize Firefly output files TianY (1324)
- Mon Aug 4 '14 10:58am Constraints and IRC in Firefly Loic Joubert-Doriol (1147)
- Sun Aug 3 '14 2:06am constraints with firefly alex (1094)
- Fri Aug 1 '14 3:28am ISC error:Fatal error in DETDM2, error code = -3 Antonio Carlos Borin (1114)
- Sat Jul 26 '14 8:48pm Spin-orbit coupling at DFT level TianY (1152)
- Fri Jul 25 '14 9:12am Unable to understand the TDDFT obtained spectra.. Siddheshwar Chopra (1064)
- Wed Jul 23 '14 3:56pm Final Release Candidate of Firefly version 8.1.0 is ready for testing Alex Granovsky (2110)
- Tue Jul 22 '14 6:01pm Spin density from CASSCF in a cube file Pavlo Solntsev (1336)
- Mon Jul 21 '14 9:29pm Arhenius Constant Rahul Singh (935)
- Mon Jul 21 '14 0:26am lattice energy guilherme (1192)
- Fri Jul 18 '14 9:01am How to restart the TDDFT single point energy calculations? Siddheshwar Chopra (976)
- Fri Jul 18 '14 8:38am Regarding building of a cluster... Siddheshwar Chopra (994)
- Wed Jul 16 '14 1:20pm Firefly 8.1.0 rc2 is terminating on Linux mint 13.... Siddheshwar Chopra (978)
- Mon Jul 7 '14 7:47pm Application not staying open Lynn Schmitt (1450)
- Mon Jul 7 '14 2:50pm Conical intersection search with multi-states average Anne Le (1146)
- Fri Jul 4 '14 11:05am Clarification required in plotting DOS and IR spectra when SBKJC is used.. Siddheshwar Chopra (1110)
- Tue Jul 1 '14 1:23pm Regarding using different functionals for TDDFT calculations Siddheshwar Chopra (1335)
- Fri Jun 27 '14 2:04am Second Release Candidate of Firefly version 8.1.0 is ready for testing Alex Granovsky (1407)
- Sun Jun 22 '14 5:57pm Tips needed to work with DNA related samples. Siddheshwar Chopra (1140)
- Sun Jun 22 '14 1:59am Molecular Orbitals Stanislav (1419)
- Mon Jun 16 '14 6:59pm Printing density matrix for a CI run James Mao (1168)
- Thu Jun 12 '14 7:58pm Delocalized coordinates optimization with constrained Loic Joubert-Doriol (1047)
- Wed Jun 11 '14 6:11pm Firefly 8.1.0,8.0.1 both are not working.... Siddheshwar Chopra (900)
- Wed Jun 11 '14 6:11pm Firefly 8.1.0,8.0.1 both are not working.... Siddheshwar Chopra (1073)
- Wed Jun 11 '14 4:52pm MCSCF and XMCQDPT2: selection of CSFs, transition moments Michal P Krompiec (1206)
- Tue Jun 10 '14 7:17pm Expensive Hessian Calculation Owen Williams (1149)
- Sat Jun 7 '14 9:10pm Can't figure out how to find emission spectra of Benzene... Siddheshwar Chopra (990)
- Sat Jun 7 '14 3:36pm "SCF IS UNCONVERGED, TERMINATED NORMALLY" pejer (1283)
- Fri Jun 6 '14 3:47pm Multiplicity problem with using ECP for Gd Mikhail Meshkov (1122)
- Thu Jun 5 '14 9:13pm Can I study the effect of solvent dilution of my sample? Siddheshwar Chopra (961)
- Mon Jun 2 '14 3:08pm B2PLYP and TD-DFT Michal P Krompiec (1104)
- Mon Jun 2 '14 2:21pm MC-SCF problem Michal P Krompiec (1032)
- Sun Jun 1 '14 6:33pm Documentation for Firefly 8.1.0 Thomas Pijper (1325)
- Sun Jun 1 '14 10:17am Separating dispersion and binding energy pejer (1182)
- Sat May 31 '14 10:46am EXAMPLE09:MCQDPT calculations TianY (1167)
- Thu May 29 '14 8:38pm An effect of $MCSCF iforb=.t. $END on SA-MCSCF Pavlo Solntsev (1136)
- Tue May 27 '14 10:16am Getting wrong result for TiO2 HOMO-LUMO gap... Siddheshwar Chopra (970)
- Thu May 22 '14 0:42am Symmetry broken MO-s Pavlo Solntsev (1461)
- Wed May 21 '14 6:11pm Error in Multiplicity and number of electrons Amir Nasser Shamkhali (1337)
- Tue May 20 '14 3:22pm First release candicate of Firefly version 8.1.0 is ready for testing Alex Granovsky (2058)
- Mon May 19 '14 8:54am Windows: Running FIREFLY in Safe mode is a good idea! Siddheshwar Chopra (1382)
- Tue May 13 '14 12:04pm Regarding extraction of Thermochemistry calculations: Siddheshwar Chopra (1627)
- Tue May 13 '14 11:50am glibc 2.19 on linux Daniil Bratashov (1317)
- Sun May 11 '14 11:38am Problem with CI calculations Maksim Shundalau (953)
- Thu May 8 '14 3:48pm Need for fermi level correction to compare LUMO pejer (1174)
- Wed May 7 '14 8:57am EVA desciptor Alisher (1076)
- Tue May 6 '14 10:04am RHF vs ROHF in CPU TIME? Siddheshwar Chopra (1216)
- Fri May 2 '14 10:20am Raman calculations: FIELD-FREE SCF CALCULATION DID NOT CONVERGE Vitaly (1175)
- Thu May 1 '14 3:15pm Can we infer bond breaking from the DFT THERMOCHEMISTRY calculations Siddheshwar Chopra (1231)
- Tue Apr 29 '14 11:34am Do we have to use more accurate basis set for TDDFT calculation? Siddheshwar Chopra (1127)
- Tue Apr 29 '14 8:18am Help needed regarding "asynchronous file I/O","Real time data packing" etc. to boost computational speeds. Siddheshwar Chopra (1046)
- Fri Apr 25 '14 10:59am TDDFT excited state optimization Andrii Kulinich (1384)
- Wed Apr 23 '14 9:51pm IRC/MEP calculations without hessian Antonio Carlos Borin (1079)
- Wed Apr 23 '14 3:52am Conical intersection searching with more than two averaged states Loic Joubert-Doriol (1129)
- Mon Apr 21 '14 8:40am How to reduce memory constraints for DFT calculations of say 5th row above elements...? Siddheshwar Chopra (1224)
- Sat Apr 19 '14 12:04pm fixing dihedral angles with IFZMAT Vitaly (1265)
- Fri Apr 18 '14 7:24am Performance of CASSCF(15,15)... Pavlo Solntsev (1047)
- Wed Apr 16 '14 10:49am Very weird HOMO-LUMO values for Silicon nanoclusters.. Siddheshwar Chopra (1175)
- Tue Apr 15 '14 9:16pm MP2 - EFP Energy Rahul Singh (1018)
- Tue Apr 15 '14 1:24pm FIREFLY based comments on speeds and accuracies of SBKJC vs 6-31G? Siddheshwar Chopra (1020)
- Tue Apr 15 '14 5:05am Stack backtrace (Firefly 8.0.1 Linux mpich1 ssh) Vitaly (941)
- Sat Apr 12 '14 10:31pm Regarding basis sets for metal atoms... Siddheshwar Chopra (1189)
- Fri Apr 11 '14 12:35pm Regarding FIREFLY-8.1.0 running speeds on Cluster with IntelMPI Siddheshwar Chopra (1193)
- Tue Apr 8 '14 3:27am Failure in projecting lower to higher basis set pejer (1490)
- Sat Apr 5 '14 3:12am "Error, orbital 504 is missing from reordering instructions" pejer (1686)
- Tue Apr 1 '14 12:06pm Geometry optimization of First Excited state..... Siddheshwar Chopra (1248)
- Tue Apr 1 '14 12:00pm How we can produce wavefunction file for CASINO program? Amir Nasser Shamkhali (1173)
- Sun Mar 30 '14 10:51pm How much computational speed boost occurs for CALL64 and multi processors?? Siddheshwar Chopra (1207)
- Sun Mar 30 '14 3:36pm The best dft method for TDDFT of C=O containing compounds Alisher (1157)
- Thu Mar 27 '14 9:54pm How to find effective electronic coupling matrix element? pejer (1064)
- Wed Mar 26 '14 10:55am Can we study Circular Dichroism using Firefly?? Siddheshwar Chopra (1213)
- Wed Mar 26 '14 10:42am Can we find LUMO to HOMO transitions using Firefly-8.0.1? Siddheshwar Chopra (938)
- Tue Mar 25 '14 5:54pm extraction of data from output files Michal P Krompiec (1705)
- Tue Mar 25 '14 1:48pm Unusual error in MECI optimization Dmitry Morozov (1573)
- Sat Mar 22 '14 9:37am Is there a script or any package to extract valuable data from Firefly output file?? Siddheshwar Chopra (1339)
- Wed Mar 19 '14 8:55am Do we need separate registration keys for different Firefly-8.0.1 binaries?? Siddheshwar Chopra (1011)
- Fri Mar 14 '14 3:06pm Firefly-8.0.1 is not running on system with Intel MPI... Siddheshwar Chopra (1285)
- Thu Mar 13 '14 4:41pm Dependency of SCF convergence on CPU type Yura Vishnevskiy (979)
- Tue Mar 11 '14 1:25pm Is TOTAL FREE ENERGY IN SOLVENT (in a PCM energy calculation run output) really total? Tatiana Alieva (1484)
- Tue Mar 11 '14 12:55pm Negative nuclei repulsion energies in DPCM energy calculation Tatiana Alieva (1215)
- Mon Mar 10 '14 10:48am Basis set for Solvent calculation with Cavity Radius Modification taherkhani (1304)
- Mon Mar 10 '14 10:42am Basis set for Solvent calculation with Cavity Radius Modification, taherkhani (1350)
- Thu Mar 6 '14 6:40pm First beta version of Firefly 8.1.0 is ready for testing Alex Granovsky (2767)
- Thu Mar 6 '14 6:38pm Starting virtual orbitals for MCSCF Pavlo Solntsev (1321)
- Thu Mar 6 '14 10:28am Tips to run Docking/ doping Calculations using Firefly-8.0.1 Siddheshwar Chopra (980)
- Mon Mar 3 '14 11:21am Problem with Hessian and TDDFT calculations.. Siddheshwar Chopra (1017)
- Mon Mar 3 '14 8:33am Geometry optimization in two dimensions pejer (1150)
- Fri Feb 28 '14 5:43pm Solvent calculation with Cavity Radius Modification taherkhani (1095)
- Wed Feb 26 '14 3:35pm Regarding TDDFT calculations...... Siddheshwar Chopra (1380)
- Tue Feb 25 '14 12:02pm What all information could be derived from running Molecular Mechanics calculations?? Siddheshwar Chopra (1230)
- Sat Feb 22 '14 7:21am all component in single job kaushik hatua (1222)
- Tue Feb 18 '14 7:25pm Slow convergence of geometry optimization using PCM Tatiana Alieva (1068)
- Mon Feb 17 '14 5:56pm Creating higher basis set orbitals from the lower level basis set orbitals pejer (1087)
- Sat Feb 15 '14 10:47am Firefly-8.0.1 is not using all the cores of processor... Siddheshwar Chopra (1106)
- Thu Feb 13 '14 5:48pm ** this message has been deleted ** anna (29)
- Thu Feb 13 '14 6:33am solvent effect David G. (1565)
- Thu Feb 13 '14 0:25am Firefly equivalent to ISPHER option of GAMESS-US Bernhard Dick (1428)
- 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 (1342)
- 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 (1107)
- Sun Feb 9 '14 3:01am How to calculate spherical radius of solute for Onsager (SCRF) model? Amir Nasser Shamkhali (1311)
- 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 (1196)
- Mon Feb 3 '14 9:01pm Relativistic and non-relativistic basis sets. Pavlo Solntsev (1192)
- Fri Jan 31 '14 11:14am Firefly 8.0.1 MPICH-1 Linux Version is giving error. Siddheshwar Chopra (1273)
- Tue Jan 28 '14 9:36pm Problems with running Linux/MPICH2 version of Firefly 8.0.1 Mikhail Pozharov (1154)
- Fri Jan 24 '14 6:54pm cant install in linux kaushik hatua (1163)
- Thu Jan 23 '14 9:33pm MCSCF interpretation Pavlo Solntsev (1231)
- Sun Jan 19 '14 9:12pm excited states of a diatomic molecule David G. (1152)
- Wed Jan 15 '14 9:01pm CIS-NO Pavlo Solntsev (1106)
- Wed Jan 15 '14 10:02pm Re: CIS-NO Alex Granovsky (1114)
- Wed Jan 15 '14 7:27pm Using Firefly.8.0.0 in 2014 Loic Joubert-Doriol (1140)
- Wed Jan 15 '14 10:32am Different results of SA-MCSCF calculations between Firefly 8.0 and 8.0.1 Panwang Zhou (1170)
- Sat Jan 11 '14 12:51pm Password is not working Alexey Terent'ev (1319)
- Fri Jan 10 '14 0:08am Firefly 8.0.1 documentation Thomas Pijper (1389)
- Tue Jan 7 '14 1:51am Error - OPTIMIZATION ABORTED -- GRADIENT OUT OF RANGE (EFP with water) Rahul Singh (1549)
- Sat Jan 4 '14 6:10pm Updated cc-pVxZ basis sets ready for download Slawomir Janicki (1330)
- Sat Jan 4 '14 2:46pm NBO + B2PLYP David G. (1138)
- Fri Jan 3 '14 12:44pm How to assign different Basis sets to different atoms? Siddheshwar Chopra (1261)
- Thu Jan 2 '14 10:19pm Error in energy calculation with 8.0.1 (SOLVED) Ivan Fedyanin (1135)
- Wed Jan 1 '14 3:09pm Firefly version 8.0.1 has been released to public January 1, 2014 Alex Granovsky (1002)
- Tue Dec 31 '13 6:28pm Crash with state-specific gradients in MCSCF Bernhard Dick (1158)
- Tue Dec 31 '13 12:41pm density convergence David G. (1015)
- Tue Dec 24 '13 4:19pm Option AIMPAC does not seem to work Vyacheslav (1351)
- Sat Dec 21 '13 7:42am Broken-symmetry HF and DFT. Pavlo Solntsev (1401)
- Fri Dec 20 '13 9:05am About PCM in Firefly Panwang Zhou (1221)
- Thu Dec 19 '13 8:02pm Script to run FF Pavlo Solntsev (1372)
- Thu Dec 19 '13 5:20pm Delaying switching to NR method Slawomir Janicki (1320)
- Thu Dec 19 '13 2:14am Command line not accepting parentheses in basis set library name Slawomir Janicki (1170)
- Thu Dec 12 '13 8:07pm Problem with MRMP2/XMCQDPT2 Matthieu Sala (1239)
- Sat Dec 7 '13 2:30am MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 guilherme (1417)
- Fri Dec 6 '13 4:08pm Poor SCF convergence with re-read orbitals Slawomir Janicki (1260)
- Fri Dec 6 '13 0:14am Calculate of TDDFT guilherme (1261)
- Thu Dec 5 '13 2:52am Abort in MP2 gradients Slawomir Janicki (1224)
- Wed Dec 4 '13 8:00pm InfiniBand and 32/64-bit library Pavlo Solntsev (1303)
- Mon Dec 2 '13 7:51am ILLEGAL BASIS FUNCTION REQUESTED Siddheshwar Chopra (1239)
- Sat Nov 30 '13 10:47pm Problems with hessian guilherme (1168)
- Fri Nov 29 '13 3:43am NBO 6.0 Masoud Nahali (1448)
- Fri Nov 29 '13 5:01pm Re: NBO 6.0 Alex Granovsky (1383)
- Thu Nov 28 '13 7:53pm Any experience with cc-pV5Z without h-functions for 2nd row elements? Slawomir Janicki (1386) {1}
- Thu Nov 28 '13 3:34am Error with SODIIS=.T. Slawomir Janicki (1410)
- Sun Nov 24 '13 3:44am Are explicit correlation MP2 methods available in Firefly? Slawomir Janicki (1217)
- Sun Nov 24 '13 3:37am New external libraries with correlation consistent basis set available Slawomir Janicki (1969)
- Sat Nov 23 '13 6:36pm SCF convergency in UHF-DFT mode Alex Nest (1328)
- Thu Nov 21 '13 7:19am Error: GRADIENT IS AVAILABLE ONLY FOR RHF MP2 RUNS Leira Ruth A. F. (1233)
- Thu Nov 21 '13 1:21am p4_error: semget failed for setnum 0 guilherme (1616)
- Thu Nov 14 '13 3:26pm Help regarding and software for building Quantum dots Siddheshwar Chopra (1494)
- Wed Nov 13 '13 6:30pm Firefly documentation update Thomas Pijper (1495)
- Thu Oct 24 '13 5:36pm New Firefly's external basis set library files available Alex Granovsky (1602)
- Thu Oct 24 '13 3:32pm Cube output is not being generated Arshad Mehmood (1358)
- Tue Oct 22 '13 7:59am IS SCDFT CALCULATION POSSIBLE WITH FIREFLY8? Siddheshwar Chopra (1350)
- Mon Oct 21 '13 9:16am Memory allocation problem of XMCQDPT2 in Firefly8 Panwang Zhou (1537)
- Sat Oct 19 '13 0:31am Orbital projection after MCSCF and XMCQDPT2 procedure. Loic Joubert-Doriol (1495)
- Thu Oct 17 '13 5:35pm MEP (mininum energy paths) calculations Antonio Carlos Borin (1123)
- Wed Oct 16 '13 0:04am noncollinear spin polarization Masoud Nahali (1339)
- Fri Oct 11 '13 5:59pm Firefly 8.0.0 and MVAPICH2 Thomas Pijper (1533)
- Tue Oct 8 '13 6:04pm Problem in CPCM geometry optimization Arshad Mehmood (1399)
- Fri Oct 4 '13 9:38pm conical intersections Antonio Carlos Borin (1236)
- Wed Oct 2 '13 3:46pm Firefly documentation updated Thomas Pijper (1124)
- Mon Sep 30 '13 9:44am ERROR: BAD DELOCALIZED COORDINATES GENERATED!!!, Siddheshwar Chopra (1867)
- Sat Sep 28 '13 8:56am State-averaged CIS orbitals lello (1505)
- Fri Sep 27 '13 7:48pm Error: Fatal spin purity violation! lello (1219)
- Fri Sep 27 '13 4:29pm how to use parallel run the work aiyixin (1372)
- Fri Sep 27 '13 3:17pm it takes so long, when will it will converge? aiyixin (1427)
- Thu Sep 26 '13 10:18am geometry optimization for RESP aiyixin (1220)
- Wed Sep 25 '13 4:35pm conical intersection Antonio Carlos Borin (1355)
- Wed Sep 25 '13 4:09am geometry optimization for RESP aiyixin (1208)
- Mon Sep 23 '13 9:53am BP86 and TDDFT CODE, Fractional Atomic Coordinates Arshad Mehmood (1424)
- Sun Sep 22 '13 7:33pm XMCQDPT2 wavefunction Matthieu Sala (1163)
- Fri Sep 20 '13 5:42pm Problem in Geometry optimization Arshad Mehmood (1402)
- Sun Sep 15 '13 5:48pm openmpi-1.6.4 and mpich2 Antonio Carlos Borin (1496)
- Sat Sep 14 '13 3:52pm AVX, OpenCL, CUDA, FPGA SergeyKrupin (1478)
- Sat Sep 14 '13 3:08pm firefly8_linux_mpich2 Antonio Carlos Borin (1356)
- Fri Sep 13 '13 8:59pm Yes, actually download links work SergeyKrupin (1339)
- Fri Sep 13 '13 11:06am Downloads link is not accessible SergeyKrupin (1420)
- Mon Sep 9 '13 8:09am SAMPLE IS NOT GETTING OPTIMIZED AT ALL... Siddheshwar Chopra (1504)
- Thu Sep 5 '13 10:38pm Binding energy taherkhani (1907)
- Thu Sep 5 '13 3:43pm New major Firefly version 8.0.0 has been released to the public September 5, 2013 Alex Granovsky (1236)
- Tue Sep 3 '13 11:11pm CUDA Documentation Äîáðîìèð Àíòîíîâ Êàë÷åâñêè (1258)
- Sun Sep 1 '13 8:38pm scf problem David G. (1066)
- Sat Aug 24 '13 11:58am WRONG ECP David G. (1365)
- Thu Aug 22 '13 2:51pm Calculation of NBO Charges Amir Nasser Shamkhali (1170)
- Sun Aug 18 '13 11:54pm creation of wfn file Amir Nasser Shamkhali (1361)
- Thu Aug 15 '13 6:29pm to write the optimized geometry in a separate file Alisher (1492)
- Sat Aug 10 '13 6:13pm Plot orbitals Antonio Carlos Borin (1265)
- Wed Aug 7 '13 1:09pm Problem during the $cphf calculation Alexey Markin (1342)
- Wed Aug 7 '13 1:45am Workshop on Sustainable Software for Science: Practice and Experiences Alex Granovsky (1541)
- Tue Aug 6 '13 5:51pm DFT Functionals: what is the one most similar to the M062x? Enrico (1533)
- Thu Jul 18 '13 4:14pm THERE ARE ATOMS LESS THAN 0.100 APART Masoud Nahali (1666)
- Thu Jul 18 '13 2:56pm HOW TO ADD AN ELECTRON TO A SHEET...AND STUDY ITS INTERACTION WITH A FOREIGN MOLECULE..?? Siddheshwar Chopra (1421)
- Mon Jul 15 '13 1:32pm Fatal error : not enough memory to perform the requested task! Siddheshwar Chopra (1342)
- Sat Jul 13 '13 12:16pm How can i optimize crystal structure. K Chaitanya (1320)
- Tue Jul 9 '13 10:54pm Terminated normally but incomplete output Leira Ruth A. F. (1456)
- Fri Jul 5 '13 10:19am ERROR: BAD DELOCALIZED COORDINATES GENERATED!!! Siddheshwar Chopra (2854)
- Wed Jun 26 '13 2:08pm 'Abnormal Energy' obtained in MP4 single point energy calculation Xaiza (1440)
- Wed Jun 26 '13 11:25am How to calculate thermodynamical variables w.r.t. External Magnetic field variation?? Siddheshwar Chopra (1300)
- Mon Jun 24 '13 2:15pm How to Calculate magnetic properties using Firefly Manoj Kumar Sharma (1405)
- Sun Jun 23 '13 2:24am Updated Firefly v. 8.0.0 binaries Alex Granovsky (1445)
- Sat Jun 22 '13 12:02pm CALCULATIONS in SOLUTION model cielP (1398)
- Mon Jun 17 '13 12:20pm Transition dipole moment between excited states Corentin Poidevin (1371)
- Sat Jun 15 '13 7:29am An inquiry about GDIIS Leira Ruth A. F. (1237)
- Fri Jun 14 '13 11:00am Can we calculate Frequency dependent dielectric constant of any sample? Siddheshwar Chopra (1264)
- Thu Jun 6 '13 11:24pm Very time consuming job with 8 cores +HTT Fumihito Mohri (1500)
- Thu Jun 6 '13 3:18pm IRC FORWRD Problem Yura Vishnevskiy (1160)
- Fri May 31 '13 8:14pm How to locate the density of states information in o/p file?? Siddheshwar Chopra (1301)
- Fri May 31 '13 8:09pm Is there a single command to run HESSIAN+RAMAN? Siddheshwar Chopra (1518)
- Mon May 27 '13 10:31pm Output of the gradients during CI optimization Julia Endicott (1196)
- Mon May 27 '13 10:25pm MCSCF + PCM lello (1710)
- Mon May 27 '13 9:07pm Write all virtual orbitals to PUNCH file for MCSCF calculation Julia Endicott (1224)
- Mon May 27 '13 2:26am SCF cannot converge for B3LYP optimization of CoO cluster Jia Huo (1251)
- Fri May 24 '13 0:52am How to check atom sp-character from output file Leira Ruth A. F. (1460)
- Tue May 21 '13 10:09am Windows 7 is hibernating when FIREFLY is running.... Siddheshwar Chopra (1276)
- Mon May 20 '13 1:35pm Updated Firefly v. 8.0.0 binaries Alex Granovsky (1241)
- Fri May 17 '13 5:29pm AIMPAC problem (Firefly 8.0.0 RC, April 10, 2013) Anton Cherkasov (1332)
- Fri May 17 '13 4:15pm orbital selection for active space. natural orbitals and cityp=aldet/guga Solntsev Pasha (1219)
- Wed May 15 '13 10:55pm Problems with SA-MCSCF Geometry optimization lello (1205)