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- Tue Aug 22 '17 3:12pm cmd launching FF through MS-MPI never exits Maurizio Ciofalo (7)
- Thu Jul 27 '17 10:52pm Converging issue on Calculating an Sb containing Ni Complex Samuel (21)
- Wed Jul 26 '17 8:51am Has anybody checked for spin contamination while using UHF? Siddheshwar Chopra (20)
- Thu Jul 13 '17 1:40am Firefly / AIMALL compatibility? David Shobe (36)
- Fri Jul 7 '17 12:43pm XMCQDPT with RI Michal Krompiec (36)
- Fri Jul 7 '17 12:19pm Is it possible to compute Photoelectron spectra? Siddheshwar Chopra (29)
- Thu Jul 6 '17 8:58am Computation of hydrogen adsorption is becoming too slow. Siddheshwar Chopra (31)
- Tue Jul 4 '17 6:15pm RSURFACE: MCSCF optimization followed by PT2? Bernhard Dick (21)
- Wed Jun 21 '17 1:08pm Use of a particular point group in the calculation GrEv (49)
- Tue Jun 20 '17 8:56pm LARGE difference (0.03 Hartree) in SCF energy for the same geometry in D3 and C2 symmetry
GrEv (52)
- Thu Jun 15 '17 11:04pm Is this spin-orbit calc on SnH legit? David Shobe (46)
- Sat Jun 10 '17 1:57pm XMCQDPT2 ground- and excited-state dipole moments Dawid (32)
- Fri Jun 9 '17 6:30pm no spin-orbit splitting in Sn triplet 5s2 5p2? David Shobe (29)
- Thu Jun 8 '17 1:44pm guess=moread apparently not working well with ecp=read Pedro Silva (37)
- Wed Jun 7 '17 3:59pm Optimize the DA-complexe geometry using PCM Khimich (40)
- Tue Jun 6 '17 0:36am $TRANST group documentation? David Shobe (32)
- Mon Jun 5 '17 2:45pm CASSCF stalls for big job on 24 processors Dawid (37)
- Mon Jun 5 '17 1:44am How can one twist phenanthroline ligands in Cu(phen)2+ during PES scan? olgerdovich (35)
- Wed May 31 '17 1:34pm Spin-Orbit coupling at XMCQDPT2 level? GrEv (36)
- Tue May 30 '17 3:32pm Running Firefly in the cloud (Amazon Web Services and the like) Michal Krompiec (41)
- Sat May 27 '17 10:14pm Firefly on MacBook Air- Restarts Masoud Nahali (43)
- Fri May 26 '17 6:05am Problem on runging Firefly 8.2 with openmpi 1.8.x and 2.0.x Panwang Zhou (44)
- Tue May 23 '17 11:03pm spin-orbit prerequisites David Shobe (41)
- Sat May 20 '17 0:45am Distortion constants Eugen (92)
- Wed May 17 '17 1:51pm Running Firefly in AWS? Michal Krompiec (91)
- Sat May 13 '17 11:38am Different ROHF energies in GAMESS, MOLPRO and ORCA Bernhard Dick (274)
- Tue Apr 25 '17 4:28pm With respect to which point is the permanent dipole moment calculated? GrEv (839)
- Tue Apr 25 '17 2:23pm Some general questions on CP-MCSCF and options related to computing 2e-integrals GrEv (858)
- Thu Apr 20 '17 3:49pm What average speed-up of XMCQDPT2 calculations can be expected due to RI? GrEv (82)
- Fri Apr 14 '17 10:52am How to interpret the values for ivec1 and igrp1 variables? Setia (177)
- Tue Apr 11 '17 3:38pm numbering of states with ALDET-MCSCF, (X)MCQDPT2, and Conical Intersections Bernhard Dick (180)
- Tue Apr 11 '17 3:11pm memory allocation for CASSCF Alexandra Tsybizova (116)
- Fri Apr 7 '17 4:07pm Printing MP2 natural orbitals in the output file (to be used for visualization) GrEv (101)
- Fri Mar 31 '17 3:52pm Crash: ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN Bernhard Dick (140)
- Mon Mar 27 '17 11:18am crash in SURFACE scan in routine SRFONE Bernhard Dick (132)
- Fri Mar 24 '17 2:07pm Firefly 64-bit code? Alexandra Tsybizova (129)
- Thu Mar 23 '17 12:58pm Errors running Firefly Alexandra Tsybizova (111)
- Wed Mar 22 '17 0:37am crash after MCSCF in routine DOVESHIFTX Bernhard Dick (79)
- Tue Mar 21 '17 4:27am Crossing between a singlet and a triplet state Bernhard Dick (103)
- Sat Mar 18 '17 3:09pm WFX by Firefly with the support of ECP Wenli Zou (98)
- Sat Mar 18 '17 10:54am How to do an unrelaxed SURFACE scan of a dihedral angle in DLC? Bernhard Dick (74)
- Thu Mar 16 '17 2:00pm Can we study Fermi level shifting in FIREFLY? Siddheshwar Chopra (84)
- Wed Mar 15 '17 11:46pm BSSE with DFT Adnan AK (95)
- Tue Mar 14 '17 5:56pm Dump of registers follows (caught signal 11) Andrey Degtyarev (148)
- Thu Mar 9 '17 10:31pm A VALUE WAS GIVEN FOR A VARIABLE H NOT FOUND IN THE Z-MATRIX Dawid (113)
- Sun Mar 5 '17 3:41pm keyword FRGCUT not recognized in $DRC group Bernhard Dick (120)
- Sat Mar 4 '17 12:09pm Polarizability and hyperpolarzability computation in firefly Adnan AK (142)
- Tue Feb 28 '17 4:32pm Inaccuracy in the manual GrEv (136)
- Sun Feb 26 '17 9:09pm electrostatic calculation stops Masoud Nahali (114)
- Fri Feb 24 '17 2:18pm SA2-CAS(2,2) calculation with cistep=ALDET and ISPIN=0 GrEv (117)
- Tue Feb 21 '17 11:35pm Job does not stop after TIMLIM is reached Bernhard Dick (97)
- Sun Feb 19 '17 9:51am Optimize degenerate states in state-av. MCSCF: GEO-OK no longer supported? Bernhard Dick (113)
- Sat Feb 18 '17 7:56pm MCSCF crashes, but no hint what went wrong Bernhard Dick (102)
- Tue Feb 14 '17 11:35am Is Raman spectrum calculation highly computationally intensive? Siddheshwar Chopra (135)
- Thu Feb 2 '17 7:39pm Constrained geometry optimization in DLC with many frozen atoms: how to freeze the atoms? GrEv (183)
- Thu Feb 2 '17 6:10pm Visualization of unoccupied MCSCF orbitals Dawid (137)
- Sat Jan 28 '17 4:08pm Facing memory issue in BSSE calculations. Siddheshwar Chopra (160)
- Thu Jan 26 '17 5:15pm ADDRESS 0x094152CA HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S) Pedro Silva (140)
- Fri Jan 6 '17 11:56am MCSCF does not converge with high precision Dawid (256)
- Wed Jan 4 '17 8:26pm Excited-state geometry optimization with numerical gradients Dawid (205)
- Fri Dec 23 '16 5:37pm Number of states in XMCQDPT2 Maksim Shundalau (114)
- Fri Dec 23 '16 4:34pm Parallel geometry optimization with XMC-QDPT2 Dawid (106)
- Wed Dec 14 '16 4:10pm Restart via irest=1 or 2, in the case of runtyp=rsurface, functions incorrectly GrEv (93)
- Tue Dec 13 '16 11:49am Manual parallelization of frequency calculations by computing Hessian in parts GrEv (98)
- Sun Dec 4 '16 3:59pm KBr molecule - B3LYP1 optimization failed (SCF not converged) Marko Mitic (120)
- Thu Nov 24 '16 1:19pm TDMs for spin-mixed states Maksim Shundalau (124)
- Tue Nov 22 '16 9:07pm Converting Gaussian chk/fchk files to PUNCH files Rami (134)
- Wed Nov 2 '16 8:24pm Question on IRC procedure in FF GrEv (172)
- Mon Oct 31 '16 6:50pm Punching Hessian during geometry optimization GrEv (171)
- Sat Oct 29 '16 8:48pm Options for SPLINE and CONFIT in the case of ORDER=4 for optimizing conical intersections GrEv (107)
- Sat Oct 29 '16 5:14pm not enough memory Masoud Nahali (144)
- Sat Oct 29 '16 12:24pm LANL1MB basis set Masoud Nahali (105)
- Sat Oct 29 '16 10:24am NEDA analysis with NOBOND got stocked at the step "ITER EX DEM TOTAL ENERGY" Adebayo A. Adeniyi (105)
- Thu Oct 27 '16 10:12am NBO 6 Masoud Nahali (150)
- Wed Oct 26 '16 6:50pm Web search function and MAsK don't work TG3D (114)
- 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 (98)
- Tue Oct 25 '16 12:07pm Unphysical XMCQDPT2 energies when scanning along normal coordinate Ole_ (108)
- Sat Oct 22 '16 11:50am Optimization of conical intersection with penalty function method: how to control the gap? GrEv (112)
- Tue Oct 11 '16 4:20pm *** ERROR, ILLEGAL BASIS FUNCTION TYPE=B IGAUSS= 5 Siddheshwar Chopra (132)
- Wed Oct 5 '16 11:12pm MacMolPlt v7.7 (Win) will not display FF v8.2.0 MOs (*.OUT files) TG3D (134)
- Tue Oct 4 '16 11:29pm Correct command line -np parameter value TG3D (130)
- Tue Oct 4 '16 0:32am Kannemann and Becke's GGA PW86PBE-XDM functional in Firefly? TG3D (125)
- Fri Sep 30 '16 8:06pm Intel MPI Library Runtime for Linux to run firefly Veinardi Suendo (140)
- Wed Sep 21 '16 4:36pm Firefly version 8.2.0 for Mac OS X Alex Granovsky (159)
- Tue Sep 20 '16 4:17pm A couple of comments on Firefly v. 8.2.0 Alex Granovsky (283)
- Tue Sep 20 '16 10:57am Trudge optimization Maksim Shundalau (140)
- Mon Sep 19 '16 9:41pm Available: updated documentation, auxiliary basis libraries Thomas Pijper (162)
- Mon Sep 19 '16 7:47pm Firefly version 8.2.0 is now available for download. Alex Granovsky (191)
- Fri Sep 16 '16 2:03pm How to get double numerical basis set with polarization (DNP) in FIREFLY... Siddheshwar Chopra (119)
- Wed Sep 14 '16 10:02pm A query regarding PCM solvation energies when two separated solutes are present in the same system Pedro Silva (134)
- Tue Sep 13 '16 5:34am problem with NBO NEDA analysis Adebayo A. Adeniyi (139)
- Wed Sep 7 '16 5:49pm Problem to optimize minimum energy conical intersection (MECI) for SHIFT less than 0.005 GrEv (119)
- Tue Aug 30 '16 9:22pm Outputing lowdin/mulliken charges and spins at every step Pedro Silva (122)
- Mon Aug 29 '16 5:06pm Is it possible to print out MCSCF orbitals at the end of geometry optimization GrEv (122)
- Thu Aug 11 '16 1:06am Geometry optimization problem with MCSCF with ECP in C3 symmetry. Alex Nest (177)
- Wed Aug 10 '16 8:59pm Short technical question on temporary files of FF GrEv (125)
- Fri Aug 5 '16 2:07am Restarting incomplete RUNTYP=Hessian problem. Amir Nasser Shamkhali (125)
- Wed Aug 3 '16 1:44pm Increasing weight of exact HF-exchange in functional (option HFX) in TDDFT calculations GrEv (109)
- Fri Jul 29 '16 1:22pm Scan along 2 coordinates: how to make both coordinates change at each step of scan? GrEv (114)
- Thu Jul 28 '16 12:34pm Options for MP2 geometry optimization for large systems GrEv (124)
- Sat Jul 23 '16 1:11am Strange B3lYP geometry opt for EtSnCL3 with LANL2DZdp ecp and basis for Sn and Cl olgerdovich (159)
- Sat Jul 9 '16 1:10pm Dispersion correction in TDDFT geometry optimizaton calculations? GrEv (158)
- Mon Jun 13 '16 6:16pm Option -sector:0x00000002 GrEv (164)
- Thu Jun 9 '16 3:51pm Quadrupole moments Alan (148)
- Wed Jun 8 '16 4:09pm Difference between excited state and ground state density Michal Krompiec (191)
- Thu Jun 2 '16 8:47pm What is the gradient printed in the output during min. energy conical intersection search GrEv (152)
- Mon May 23 '16 2:18pm Can this frequency be ignored..from hessian run? Siddheshwar Chopra (164)
- Wed May 11 '16 12:31pm Optimization of Intersystem Crossing (ISC) between S1 and T1 GrEv (177)
- Fri May 6 '16 8:59pm Question on CSFs: the same CSFs in the WF expansion GrEv (173)
- Fri Apr 29 '16 1:26pm orbital energy output Remi (175)
- Fri Apr 15 '16 8:26pm Question on various recommended thresholds for SA-MCSCF gradient calculations GrEv (157)
- Thu Apr 14 '16 4:23pm EFP in MCSCF calculations GrEv (136)
- Thu Apr 14 '16 3:46pm Efficiency of calculations for different basis sets GrEv (150)
- Mon Apr 4 '16 0:12am E(MP4) - E(MP3) = -26 hartrees? David Shobe (155)
- Sun Apr 3 '16 10:30pm D-PCM parameters for MeCN olgerdovich (164)
- Thu Mar 31 '16 2:41pm basic question Remi (180)
- Wed Mar 23 '16 7:00am Too many iterations in CPHF (MP2 gradient calc) David Shobe (142)
- Tue Mar 22 '16 2:03pm Restarting Hessian calculation for optimized geometry.. Siddheshwar Chopra (147)
- Tue Mar 15 '16 4:03pm Question on optimization of conical intersections using method CONIC GrEv (154)
- Fri Mar 11 '16 12:24pm How to get Hamiltonian of a material? Siddheshwar Chopra (152)
- Thu Mar 10 '16 2:21am The first SCF step is a disaster David Shobe (191)
- Mon Mar 7 '16 4:16pm Accuracy of computed energy Lucas (155)
- Sun Mar 6 '16 4:06pm Alternative NBO code / moden-format PeterP (167)
- 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 (151)
- Fri Mar 4 '16 11:52am number of atoms ( comparing Macmolplt and Chemcraft ) Masoud Nahali (165)
- 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 (142)
- Tue Mar 1 '16 3:39pm Question on MKLNP and NP options GrEv (158)
- Mon Feb 15 '16 2:25pm Performance of numerical geometry optimization in FF GrEv (175)
- Fri Feb 12 '16 5:39pm Interface for QM/MM calculations with FF GrEv (181)
- Wed Feb 10 '16 11:09pm Ghost torsion definition GrEv (166)
- Thu Feb 4 '16 9:35pm Printing out the energy of all states during SA-MCSCF geometry optimization GrEv (180)
- Fri Jan 29 '16 7:25pm Different basis sets for different atoms Henrique C. S. Junior (200)
- Sat Jan 23 '16 8:36am Silver NHC carbene Jawwad (223)
- Mon Jan 18 '16 8:36pm Syntax for linking input file Franklin Chen (209)
- Mon Jan 18 '16 5:09pm Problems with optimization in DLC with atoms having frozen Cartesian coordinates GrEv (182)
- Thu Jan 14 '16 7:51pm How to freeze rotation of the atoms frozen with IFRZAT keyword GrEv (220)
- Thu Jan 14 '16 1:25pm Is optimization in DLC with some frozen internal coordinates AND in addition some frozen Cartesian coordinates possible? GrEv (160)
- Tue Jan 12 '16 12:16pm Problem with SOC (spin-orbit coupling) calculations Maksim Shundalau (177)
- Tue Dec 29 '15 7:48pm calculation using aug-cc-pvtz basis set Mridula Guin (254)
- Thu Dec 17 '15 12:18pm Inconvenience with visualization of orbitals when number of shells > 1000 GrEv (842)
- Fri Dec 11 '15 5:40pm Is optimization in DLC with some frozen Cartesian coordinates possible? GrEv (221)
- Mon Dec 7 '15 11:29pm Documentation updated Thomas Pijper (258)
- Mon Dec 7 '15 12:39pm How to output info on CSF decomposition of the states during SA-MCSCF geometry optimization GrEv (243)
- Fri Dec 4 '15 10:55pm CI job using PCM Andre (276)
- Thu Dec 3 '15 5:20pm Use of the same initial orbitals during geometry optimization with MCSCF GrEv (260)
- Mon Nov 30 '15 6:00pm Weight of the reference in the XMCQDPT2 WF GrEv (251)
- Fri Nov 27 '15 6:06pm EDSHFT parameter in XMCQDPT2 calculations GrEv (254)
- Wed Nov 25 '15 9:51am How tdprp works Kaushik Hatua (230)
- Wed Nov 18 '15 6:24pm dipole moment Mihai Medeleanu (309)
- Sat Oct 31 '15 1:34am Some Questions on CI (GUGA) PeterP (314)
- Tue Oct 20 '15 9:23am Request to add Long Ranged Functionals... Siddheshwar Chopra (307)
- Fri Oct 16 '15 11:07am Reduce disk space for large MP2 jobs Yura Vishnevskiy (303)
- Wed Sep 23 '15 0:09am Can't freeze multiple bond lengths in GAMESS-US. Any ideas as to why? Mr. Cho (436)
- Sat Sep 19 '15 0:36am Some input file run while others refuse to run Adebayo A. Adeniyi (366)
- Tue Sep 15 '15 8:40pm MP2 geomerty oscillation Pavlo Solntsev (260)
- Thu Sep 3 '15 10:35pm Documentation updated Thomas Pijper (376)
- Thu Sep 3 '15 8:34pm Firefly version 8.1.1 is available for download Alex Granovsky (456)
- Wed Sep 2 '15 12:28pm Generation of NTOs... Siddheshwar Chopra (322)
- Mon Aug 31 '15 12:08pm Large CI calculations with Firefly Evge (262)
- Sun Aug 30 '15 0:50am (Relaxed) surface scan PeterP (311)
- Thu Aug 20 '15 12:21pm Differences between MCSCF and XMCQDPT2 results Panwang Zhou (395)
- Thu Aug 20 '15 10:56am fatal error in MP2 single point energy calculation Mridula Guin (276)
- Wed Aug 19 '15 3:23am IRC run: please, explain how to get result olgerdovich (337)
- 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 (310)
- Wed Aug 12 '15 6:39am FATAL: TOO MANY ITERATIONS IN CPKS!...In TDDFT Siddheshwar Chopra (281)
- Mon Aug 3 '15 8:22am A question about XMCQDPT2 Maksim Shundalau (347)
- Mon Aug 3 '15 6:52am TDDFT related error.... Siddheshwar Chopra (258)
- Thu Jul 30 '15 11:02pm Implementation of Plane wave basis set Rahul Singh (300)
- Wed Jul 29 '15 2:22pm TDPRP=.t. related question.... Siddheshwar Chopra (277)
- Mon Jul 27 '15 2:18pm Can small imaginary frequencies be ignored? Siddheshwar Chopra (336)
- Fri Jul 17 '15 8:33am Imaginary frequency Mridula Guin (393)
- Tue Jul 14 '15 8:41am Calculation of dielectric constant at Freq= 1KHz.. Help needed. Siddheshwar Chopra (297)
- Mon Jul 13 '15 1:37pm not enough memory David G. (321)
- 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 (306)
- Mon Jul 6 '15 1:51am Semi-empirical calculations in Firefly Franklin Chen (313)
- Sun Jul 5 '15 7:50pm (SOLVED, UPDATED) imaginary frequency along H-bond, how to get rid of it? olgerdovich (386)
- Sun Jul 5 '15 7:14pm How should one treat ET between singlet and doublet species? olgerdovich (268)
- Fri Jul 3 '15 1:45pm error while loading shared libraries: libmpich.so makhyoun (277)
- Fri Jul 3 '15 1:41pm firefly linked to openmpi-1.6.x makhyoun (256)
- Sat Jun 27 '15 6:09pm error while loading shared libraries: libmpich.so makhyoun (296)
- Thu Jun 25 '15 2:17am IRC for MEP calculation alexandra (281)
- Thu Jun 25 '15 0:08am Visualization of molecular orbitals Amir Nasser Shamkhali (313)
- Wed Jun 24 '15 10:29pm Run on more than one node makhyoun (271)
- Wed Jun 24 '15 8:47am Standard perormance test Alex Nest (264)
- Wed Jun 24 '15 0:03am Dynamic Reaction Coordinate alexandra (288)
- Fri Jun 19 '15 10:18pm Calculation of Deformation Density Arshad Mehmood (283)
- Tue May 19 '15 2:10pm *ERR* FM-19 FORMAT missing repeatable edit descriptor Yura Vishnevskiy (418)
- Mon May 18 '15 11:34am Batmaker for firefly Mridula Guin (332)
- Thu May 14 '15 6:57am Optical Absorption---> Is it possible to study DIRECTIONAL absorption using TDDFT? Siddheshwar Chopra (283)
- Thu May 7 '15 2:58pm Firefly can not calculate PCM using semiempirical method atthar (340)
- Sat May 2 '15 4:33pm I want to make clear about Solvation Free Energy atthar (320)
- Tue Apr 28 '15 1:16pm How do I analyze AIM from Firefly/PC-GAMESS output? atthar (362)
- Thu Apr 16 '15 7:32pm Conical Intersection Properties Dobromir Antonov Kalchevski (343)
- Sat Apr 11 '15 1:24pm Running punch file for incomplete calculation Amir Nasser Shamkhali (337)
- Fri Apr 10 '15 10:28am Documentation updated Thomas Pijper (346)
- Wed Apr 8 '15 4:42pm Debian doesn't see firefly810 tadeusz (341)
- Tue Apr 7 '15 3:13am I got negative frequency when i did semiempirical calculation using PM3 method atthar (346)
- Mon Apr 6 '15 8:56am Conical interestion Abhineet Agarwal (413)
- Sat Apr 4 '15 9:08pm CASSCF and basis set extrapolation Äîáðîìèð Àíòîíîâ Êàë÷åâñêè (366)
- Wed Apr 1 '15 1:32am linux installation error James Mao (352)
- Tue Mar 31 '15 2:20am Error in ECP input Amir Nasser Shamkhali (332)
- Thu Mar 26 '15 10:36am Problem in calculation of DFT energy for a single atom Amir Nasser Shamkhali (312)
- Wed Mar 18 '15 10:04am Why the MCSCF calculation drops the n orbital from active space? Panwang Zhou (350)
- Wed Mar 11 '15 10:46pm $RSTART related question Stepan (340)
- Tue Mar 3 '15 5:18am Finite field equation kaushik hatua (358)
- Wed Feb 25 '15 2:32pm 3 State conical intersection Abhineet Agarwal (369)
- Fri Feb 20 '15 0:14am Problem with getting the SCF to converge sepehr (509)
- Mon Feb 16 '15 5:25pm Transition dipole moments Siarhei (390)
- Sat Feb 14 '15 7:20am **** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS Siddheshwar Chopra (346)
- Mon Feb 9 '15 7:44pm Can not optimize geometry in MP2/aug-cc-pVDZ Alexander Vasyanin (360)
- Mon Feb 2 '15 11:54am Can we use FIREFLY for studying Hydrogen storage on nanosheets/flakes?? Siddheshwar Chopra (396)
- Fri Jan 30 '15 8:27am How to determine the most favourable adsorption site on a parent sheet.. Siddheshwar Chopra (350)
- Fri Jan 30 '15 2:42am Program to Generate $DATA for me, external basis sets Adam (361)
- Tue Jan 27 '15 11:00am POLYMER GEOMETRY OPTIMIZATION sepehr (362)
- Wed Jan 21 '15 5:07am SCF did not converge in the example system used by combo utility Lan Hua (375)
- Mon Jan 19 '15 2:12pm Calculation of complexation constant in water using firefly Enrico (381)
- Mon Jan 19 '15 11:53am Spin purification kaushik hatua (339)
- Tue Jan 13 '15 3:20pm cannot show the polarizability values Patrick SK Pang (357)
- Sat Jan 10 '15 9:36pm RO-B3LYP crashes at the first SCF cycle for radical-anions of H-NO2 and Me-NO2 olgerdovich (663)
- Fri Jan 9 '15 1:57am RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion olgerdovich (430)
- Thu Jan 8 '15 6:18am Physical interpretation of wave function kaushik hatua (355)
- Mon Jan 5 '15 4:46pm gamess installation on laptop AKHTAR ALI (418)
- Mon Jan 5 '15 12:59pm lennard jones potential calculation luca (409)
- Sun Jan 4 '15 8:29am Frozen more than 300 Cartesian coordinates during geometry optimization Patrick SK Pang (395)
- Fri Jan 2 '15 1:12pm Potential energy surface scan using Cartesian coordinates Patrick SK Pang (364)
- Wed Dec 24 '14 5:05am Geometry optimization using Cartesian coordinates Patrick SK Pang (380)
- Sat Dec 13 '14 5:46am FATAL: TOO MANY ITERATIONS IN CPKS! Patrick SK Pang (381)
- Fri Dec 12 '14 6:46pm Regarding usage of NONVDW... Siddheshwar Chopra (353)
- Tue Dec 9 '14 7:28pm 1,2-difluoro-ethane (Trans and Gauche energies). Mark Edgar (390)
- Tue Dec 9 '14 2:45pm Unable to get rid of ONE imaginary frequency... Siddheshwar Chopra (379)
- Sat Dec 6 '14 6:56am Is there a FIREFLY android App available? Siddheshwar Chopra (350)
- Fri Dec 5 '14 8:09am What should be the NZVAR value when symmetry is used....? Siddheshwar Chopra (363)
- Fri Nov 28 '14 4:40pm Simulation of Ag nanocluster. pratim (465) {1}
- Sat Nov 22 '14 0:09am Distance constraints Kevin (431)
- Fri Nov 21 '14 7:33am MCSCF transition moment kaushik hatua (374)
- Wed Nov 19 '14 4:03pm MCSCF symmetry problem SergeyKassel (363)
- Wed Nov 19 '14 7:00am unit of orbital energy in the firefly output Patrick SK Pang (343)
- Tue Nov 18 '14 11:20pm X+C Functional Pairings palma (363)
- Tue Nov 18 '14 6:57pm Performing a transition state calculation Kevin (402)
- Mon Nov 17 '14 5:52am Spin-free Exact Two-component Theory in Firefly ganymede (383)
- Tue Nov 11 '14 7:51pm FATAL ERROR: AUFBAU PRINCIPLE VIOLATION DETECTED for TDDFT Pavlo Solntsev (404)
- Sun Nov 2 '14 5:07pm Error in CIS calculation... Siddheshwar Chopra (392)
- Mon Oct 27 '14 11:15pm MRCI Maksim Shundalau (400)
- Wed Oct 29 '14 5:07pm Re: MRCI Alex Granovsky (404)
- Mon Nov 3 '14 3:58pm Re^2: MRCI Maksim Shundalau (345)
- Thu Nov 6 '14 1:25pm Re^3: MRCI Alex Granovsky (332)
- Thu Nov 6 '14 11:34pm Re^4: MRCI Maksim Shundalau (400)
- Tue Nov 11 '14 11:56am Re^5: MRCI Alex Granovsky (367)
- Tue Nov 11 '14 1:18pm Re^6: MRCI Maksim Shundalau (531)
- Tue Nov 11 '14 1:52pm Re^7: MRCI Alex Granovsky (361)
- Sun Dec 7 '14 1:43am Re^8: MRCI Maksim Shundalau (343)
- Wed Dec 10 '14 9:27pm Re^9: MRCI Alex Granovsky (342)
- Wed Oct 22 '14 12:49pm How to get the excited state properties printed in TDDFT output? Siddheshwar Chopra (502)
- Fri Oct 17 '14 10:07am Problem getting NEDA fragment converged Adebayo A. Adeniyi (417)
- Fri Oct 17 '14 7:58am Regarding the TDDFT state flipping feature.... Siddheshwar Chopra (430)
- Tue Oct 14 '14 10:12am Suggestion regarding addition of a feature to this discussion forum... Siddheshwar Chopra (415)
- Thu Oct 9 '14 1:55am RedOx reaction in skewed geometry environment (modeling via wstate variation). alex (420)
- Tue Sep 30 '14 9:10pm How to setup calculations for a twisted nanoribbon or bilayer graphene? Siddheshwar Chopra (450)
- Sat Sep 27 '14 3:19am Orbitals sorting with firefly alex (501)
- Sat Sep 27 '14 3:18am Is there any practical use of orbitals generated with NBO module? alex (592)
- Thu Sep 25 '14 10:08pm Large Frequency for First Vibrational Mode Owen Williams (371)
- Wed Sep 24 '14 2:56pm MCSCF orbital ordering TianY (376)
- Tue Sep 23 '14 12:21pm How to check for acceptance of Kasha's rule from TDDFT data...? Siddheshwar Chopra (383)
- Sun Sep 21 '14 2:31pm geometry optimization slow rms convergance glori (469)
- Thu Sep 18 '14 9:09pm FireFly bug in gvb/nbo for tripletes alex (550)
- Thu Sep 18 '14 1:03am mcscf in a protein environment alex (397)
- Wed Sep 17 '14 9:45am Help needed with the Transition density matrix determination and analysis.... Siddheshwar Chopra (359)
- Fri Sep 12 '14 6:16pm D4d symmetry in GAMESS SergeyKassel (429)
- Fri Sep 12 '14 1:07am share pls your NBO experience alex (399)
- Thu Sep 11 '14 7:21am Doubts regarding TDDFT calculations and excited state determination.... Siddheshwar Chopra (391)
- Wed Sep 10 '14 9:58pm GUI for Firefly Michael Kausch (523)
- Wed Sep 10 '14 3:19am MCSCF for a large system. alex (427)
- Tue Sep 9 '14 3:30pm Energy rises and oscillate at the end of optimization Oleg Levitskiy (370)
- Sat Sep 6 '14 3:01pm SCF has not converged guilherme (431)
- Wed Sep 3 '14 7:43pm Basis set Natalie (448)
- Tue Sep 2 '14 3:48pm hessian_asymmetry Richard (389)
- Mon Sep 1 '14 11:41am Oscillator strengths at SA-CASSCF level Anna Le (440)
- Sat Aug 30 '14 4:22pm state orders of XMCQDPT TianY (354)
- Wed Aug 27 '14 2:13pm XMCQDPT calculation, excited states in ISTSYM=2, CSFS-Problem Johannes (386)
- Tue Aug 26 '14 1:18pm Regarding the CITYP=TDDFT calculation for the excited state Siddheshwar Chopra (398)
- Sun Aug 24 '14 11:36pm Final release of Firefly version 8.1.0 is ready for your download Alex Granovsky (495)
- Thu Aug 21 '14 10:15pm enzyme modelling - entropy of a reaction and spin multiplicity alex (435)
- Thu Aug 21 '14 3:00pm Natural orbitals for SA-MCSCF TianY (363)
- Wed Aug 20 '14 3:06am DFT frequency calculation finishes as a single point Ivonne (406)
- Fri Aug 15 '14 9:17am Cheating with basis sets alex (433)
- Thu Aug 14 '14 7:17am Is CAMB3LYP and WB97XD implemented kaushik hatua (543)
- Sun Aug 10 '14 5:33am Stack backtrace problem guilherme (415)
- Sat Aug 9 '14 0:13am Updated documentation for Firefly 8.1.0 Thomas Pijper (457)
- Wed Aug 6 '14 9:02pm automatic removal of the bad shells alex (378)
- Wed Aug 6 '14 2:40pm Request to add non equilibrium Green's function (NEGF) based I-V characteristics calculations... Siddheshwar Chopra (387)
- Wed Aug 6 '14 8:22am visualize Firefly output files TianY (556)
- Mon Aug 4 '14 10:58am Constraints and IRC in Firefly Loic Joubert-Doriol (435)
- Sun Aug 3 '14 2:06am constraints with firefly alex (410)
- Fri Aug 1 '14 3:28am ISC error:Fatal error in DETDM2, error code = -3 Antonio Carlos Borin (411)
- Sat Jul 26 '14 8:48pm Spin-orbit coupling at DFT level TianY (425)
- Fri Jul 25 '14 9:12am Unable to understand the TDDFT obtained spectra.. Siddheshwar Chopra (476)
- Wed Jul 23 '14 3:56pm Final Release Candidate of Firefly version 8.1.0 is ready for testing Alex Granovsky (941)
- Tue Jul 22 '14 6:01pm Spin density from CASSCF in a cube file Pavlo Solntsev (477)
- Mon Jul 21 '14 9:29pm Arhenius Constant Rahul Singh (450)
- Mon Jul 21 '14 0:26am lattice energy guilherme (440)
- Fri Jul 18 '14 9:01am How to restart the TDDFT single point energy calculations? Siddheshwar Chopra (463)
- Fri Jul 18 '14 8:38am Regarding building of a cluster... Siddheshwar Chopra (427)
- Wed Jul 16 '14 1:20pm Firefly 8.1.0 rc2 is terminating on Linux mint 13.... Siddheshwar Chopra (399)
- Mon Jul 7 '14 7:47pm Application not staying open Lynn Schmitt (532)
- Mon Jul 7 '14 2:50pm Conical intersection search with multi-states average Anne Le (421)
- Fri Jul 4 '14 11:05am Clarification required in plotting DOS and IR spectra when SBKJC is used.. Siddheshwar Chopra (446)
- Tue Jul 1 '14 1:23pm Regarding using different functionals for TDDFT calculations Siddheshwar Chopra (456)
- Fri Jun 27 '14 2:04am Second Release Candidate of Firefly version 8.1.0 is ready for testing Alex Granovsky (761)
- Sun Jun 22 '14 5:57pm Tips needed to work with DNA related samples. Siddheshwar Chopra (568)
- Sun Jun 22 '14 1:59am Molecular Orbitals Stanislav (693)
- Mon Jun 16 '14 6:59pm Printing density matrix for a CI run James Mao (629)
- Thu Jun 12 '14 7:58pm Delocalized coordinates optimization with constrained Loic Joubert-Doriol (397)
- Wed Jun 11 '14 6:11pm Firefly 8.1.0,8.0.1 both are not working.... Siddheshwar Chopra (356)
- Wed Jun 11 '14 6:11pm Firefly 8.1.0,8.0.1 both are not working.... Siddheshwar Chopra (348)
- Wed Jun 11 '14 4:52pm MCSCF and XMCQDPT2: selection of CSFs, transition moments Michal P Krompiec (370)
- Tue Jun 10 '14 7:17pm Expensive Hessian Calculation Owen Williams (394)
- Sat Jun 7 '14 9:10pm Can't figure out how to find emission spectra of Benzene... Siddheshwar Chopra (396)
- Sat Jun 7 '14 3:36pm "SCF IS UNCONVERGED, TERMINATED NORMALLY" pejer (465)
- Fri Jun 6 '14 3:47pm Multiplicity problem with using ECP for Gd Mikhail Meshkov (443)
- Thu Jun 5 '14 9:13pm Can I study the effect of solvent dilution of my sample? Siddheshwar Chopra (395)
- Mon Jun 2 '14 3:08pm B2PLYP and TD-DFT Michal P Krompiec (437)
- Mon Jun 2 '14 2:21pm MC-SCF problem Michal P Krompiec (375)
- Sun Jun 1 '14 6:33pm Documentation for Firefly 8.1.0 Thomas Pijper (442)
- Sun Jun 1 '14 10:17am Separating dispersion and binding energy pejer (432)
- Sat May 31 '14 10:46am EXAMPLE09:MCQDPT calculations TianY (388)
- Thu May 29 '14 8:38pm An effect of $MCSCF iforb=.t. $END on SA-MCSCF Pavlo Solntsev (403)
- Tue May 27 '14 10:16am Getting wrong result for TiO2 HOMO-LUMO gap... Siddheshwar Chopra (399)
- Thu May 22 '14 0:42am Symmetry broken MO-s Pavlo Solntsev (531)
- Wed May 21 '14 6:11pm Error in Multiplicity and number of electrons Amir Nasser Shamkhali (534)
- Tue May 20 '14 3:22pm First release candicate of Firefly version 8.1.0 is ready for testing Alex Granovsky (830)
- Mon May 19 '14 8:54am Windows: Running FIREFLY in Safe mode is a good idea! Siddheshwar Chopra (578)
- Tue May 13 '14 12:04pm Regarding extraction of Thermochemistry calculations: Siddheshwar Chopra (551)
- Tue May 13 '14 11:50am glibc 2.19 on linux Daniil Bratashov (511)
- Sun May 11 '14 11:38am Problem with CI calculations Maksim Shundalau (394)
- Thu May 8 '14 3:48pm Need for fermi level correction to compare LUMO pejer (444)
- Wed May 7 '14 8:57am EVA desciptor Alisher (397)
- Tue May 6 '14 10:04am RHF vs ROHF in CPU TIME? Siddheshwar Chopra (457)
- Fri May 2 '14 10:20am Raman calculations: FIELD-FREE SCF CALCULATION DID NOT CONVERGE Vitaly (467)
- Thu May 1 '14 3:15pm Can we infer bond breaking from the DFT THERMOCHEMISTRY calculations Siddheshwar Chopra (554)
- Tue Apr 29 '14 11:34am Do we have to use more accurate basis set for TDDFT calculation? Siddheshwar Chopra (510)
- Tue Apr 29 '14 8:18am Help needed regarding "asynchronous file I/O","Real time data packing" etc. to boost computational speeds. Siddheshwar Chopra (480)
- Fri Apr 25 '14 10:59am TDDFT excited state optimization Andrii Kulinich (477)
- Wed Apr 23 '14 9:51pm IRC/MEP calculations without hessian Antonio Carlos Borin (536)
- Wed Apr 23 '14 3:52am Conical intersection searching with more than two averaged states Loic Joubert-Doriol (578)
- Mon Apr 21 '14 8:40am How to reduce memory constraints for DFT calculations of say 5th row above elements...? Siddheshwar Chopra (552)
- Sat Apr 19 '14 12:04pm fixing dihedral angles with IFZMAT Vitaly (498)
- Fri Apr 18 '14 7:24am Performance of CASSCF(15,15)... Pavlo Solntsev (484)
- Wed Apr 16 '14 10:49am Very weird HOMO-LUMO values for Silicon nanoclusters.. Siddheshwar Chopra (453)
- Tue Apr 15 '14 9:16pm MP2 - EFP Energy Rahul Singh (437)
- Tue Apr 15 '14 1:24pm FIREFLY based comments on speeds and accuracies of SBKJC vs 6-31G? Siddheshwar Chopra (441)
- Tue Apr 15 '14 5:05am Stack backtrace (Firefly 8.0.1 Linux mpich1 ssh) Vitaly (432)
- Sat Apr 12 '14 10:31pm Regarding basis sets for metal atoms... Siddheshwar Chopra (488)
- Fri Apr 11 '14 12:35pm Regarding FIREFLY-8.1.0 running speeds on Cluster with IntelMPI Siddheshwar Chopra (500)
- Tue Apr 8 '14 3:27am Failure in projecting lower to higher basis set pejer (509)
- Sat Apr 5 '14 3:12am "Error, orbital 504 is missing from reordering instructions" pejer (564)
- Tue Apr 1 '14 12:06pm Geometry optimization of First Excited state..... Siddheshwar Chopra (600)
- Tue Apr 1 '14 12:00pm How we can produce wavefunction file for CASINO program? Amir Nasser Shamkhali (465)
- Sun Mar 30 '14 10:51pm How much computational speed boost occurs for CALL64 and multi processors?? Siddheshwar Chopra (473)
- Sun Mar 30 '14 3:36pm The best dft method for TDDFT of C=O containing compounds Alisher (479)
- Thu Mar 27 '14 9:54pm How to find effective electronic coupling matrix element? pejer (520)
- Wed Mar 26 '14 10:55am Can we study Circular Dichroism using Firefly?? Siddheshwar Chopra (486)
- Wed Mar 26 '14 10:42am Can we find LUMO to HOMO transitions using Firefly-8.0.1? Siddheshwar Chopra (434)
- Tue Mar 25 '14 5:54pm extraction of data from output files Michal P Krompiec (693)
- Tue Mar 25 '14 1:48pm Unusual error in MECI optimization Dmitry Morozov (702)
- Sat Mar 22 '14 9:37am Is there a script or any package to extract valuable data from Firefly output file?? Siddheshwar Chopra (428)
- Wed Mar 19 '14 8:55am Do we need separate registration keys for different Firefly-8.0.1 binaries?? Siddheshwar Chopra (487)
- Fri Mar 14 '14 3:06pm Firefly-8.0.1 is not running on system with Intel MPI... Siddheshwar Chopra (493)
- Thu Mar 13 '14 4:41pm Dependency of SCF convergence on CPU type Yura Vishnevskiy (431)
- Tue Mar 11 '14 1:25pm Is TOTAL FREE ENERGY IN SOLVENT (in a PCM energy calculation run output) really total? Tatiana Alieva (636)
- Tue Mar 11 '14 12:55pm Negative nuclei repulsion energies in DPCM energy calculation Tatiana Alieva (529)
- Mon Mar 10 '14 10:48am Basis set for Solvent calculation with Cavity Radius Modification taherkhani (524)
- Mon Mar 10 '14 10:42am Basis set for Solvent calculation with Cavity Radius Modification, taherkhani (588)
- Thu Mar 6 '14 6:40pm First beta version of Firefly 8.1.0 is ready for testing Alex Granovsky (1784)
- Thu Mar 6 '14 6:38pm Starting virtual orbitals for MCSCF Pavlo Solntsev (546)
- Thu Mar 6 '14 10:28am Tips to run Docking/ doping Calculations using Firefly-8.0.1 Siddheshwar Chopra (418)
- Mon Mar 3 '14 11:21am Problem with Hessian and TDDFT calculations.. Siddheshwar Chopra (483)
- Mon Mar 3 '14 8:33am Geometry optimization in two dimensions pejer (431)
- Fri Feb 28 '14 5:43pm Solvent calculation with Cavity Radius Modification taherkhani (516)
- Wed Feb 26 '14 3:35pm Regarding TDDFT calculations...... Siddheshwar Chopra (560)
- Tue Feb 25 '14 12:02pm What all information could be derived from running Molecular Mechanics calculations?? Siddheshwar Chopra (477)
- Sat Feb 22 '14 7:21am all component in single job kaushik hatua (504)
- Tue Feb 18 '14 7:25pm Slow convergence of geometry optimization using PCM Tatiana Alieva (581)
- Mon Feb 17 '14 5:56pm Creating higher basis set orbitals from the lower level basis set orbitals pejer (502)
- Sat Feb 15 '14 10:47am Firefly-8.0.1 is not using all the cores of processor... Siddheshwar Chopra (557)
- Thu Feb 13 '14 5:48pm ** this message has been deleted ** anna (29)
- Thu Feb 13 '14 6:33am solvent effect David G. (560)
- Thu Feb 13 '14 0:25am Firefly equivalent to ISPHER option of GAMESS-US Bernhard Dick (574)
- 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 (485)
- 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 (441)
- Sun Feb 9 '14 3:01am How to calculate spherical radius of solute for Onsager (SCRF) model? Amir Nasser Shamkhali (592)
- 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 (573)
- Mon Feb 3 '14 9:01pm Relativistic and non-relativistic basis sets. Pavlo Solntsev (507)
- Fri Jan 31 '14 11:14am Firefly 8.0.1 MPICH-1 Linux Version is giving error. Siddheshwar Chopra (555)
- Tue Jan 28 '14 9:36pm Problems with running Linux/MPICH2 version of Firefly 8.0.1 Mikhail Pozharov (522)
- Fri Jan 24 '14 6:54pm cant install in linux kaushik hatua (546)
- Thu Jan 23 '14 9:33pm MCSCF interpretation Pavlo Solntsev (565)
- Sun Jan 19 '14 9:12pm excited states of a diatomic molecule David G. (528)
- Wed Jan 15 '14 9:01pm CIS-NO Pavlo Solntsev (535)
- Wed Jan 15 '14 10:02pm Re: CIS-NO Alex Granovsky (608)
- Wed Jan 15 '14 7:27pm Using Firefly.8.0.0 in 2014 Loic Joubert-Doriol (562)
- Wed Jan 15 '14 10:32am Different results of SA-MCSCF calculations between Firefly 8.0 and 8.0.1 Panwang Zhou (529)
- Sat Jan 11 '14 12:51pm Password is not working Alexey Terent'ev (576)
- Fri Jan 10 '14 0:08am Firefly 8.0.1 documentation Thomas Pijper (665)
- Tue Jan 7 '14 1:51am Error - OPTIMIZATION ABORTED -- GRADIENT OUT OF RANGE (EFP with water) Rahul Singh (631)
- Sat Jan 4 '14 6:10pm Updated cc-pVxZ basis sets ready for download Slawomir Janicki (630)
- Sat Jan 4 '14 2:46pm NBO + B2PLYP David G. (567)
- Fri Jan 3 '14 12:44pm How to assign different Basis sets to different atoms? Siddheshwar Chopra (555)
- Thu Jan 2 '14 10:19pm Error in energy calculation with 8.0.1 (SOLVED) Ivan Fedyanin (548)
- Wed Jan 1 '14 3:09pm Firefly version 8.0.1 has been released to public January 1, 2014 Alex Granovsky (535)
- Tue Dec 31 '13 6:28pm Crash with state-specific gradients in MCSCF Bernhard Dick (500)
- Tue Dec 31 '13 12:41pm density convergence David G. (509)
- Tue Dec 24 '13 4:19pm Option AIMPAC does not seem to work Vyacheslav (559)
- Sat Dec 21 '13 7:42am Broken-symmetry HF and DFT. Pavlo Solntsev (593)
- Fri Dec 20 '13 9:05am About PCM in Firefly Panwang Zhou (519)
- Thu Dec 19 '13 8:02pm Script to run FF Pavlo Solntsev (514)
- Thu Dec 19 '13 5:20pm Delaying switching to NR method Slawomir Janicki (452)
- Thu Dec 19 '13 2:14am Command line not accepting parentheses in basis set library name Slawomir Janicki (473)
- Thu Dec 12 '13 8:07pm Problem with MRMP2/XMCQDPT2 Matthieu Sala (639)
- Sat Dec 7 '13 2:30am MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 guilherme (719)
- Fri Dec 6 '13 4:08pm Poor SCF convergence with re-read orbitals Slawomir Janicki (623)
- Fri Dec 6 '13 0:14am Calculate of TDDFT guilherme (550)
- Thu Dec 5 '13 2:52am Abort in MP2 gradients Slawomir Janicki (562)
- Wed Dec 4 '13 8:00pm InfiniBand and 32/64-bit library Pavlo Solntsev (545)
- Mon Dec 2 '13 7:51am ILLEGAL BASIS FUNCTION REQUESTED Siddheshwar Chopra (558)
- Sat Nov 30 '13 10:47pm Problems with hessian guilherme (568)
- Fri Nov 29 '13 3:43am NBO 6.0 Masoud Nahali (708)
- Thu Nov 28 '13 7:53pm Any experience with cc-pV5Z without h-functions for 2nd row elements? Slawomir Janicki (515) {1}
- Thu Nov 28 '13 3:34am Error with SODIIS=.T. Slawomir Janicki (600)
- Sun Nov 24 '13 3:44am Are explicit correlation MP2 methods available in Firefly? Slawomir Janicki (590)
- Sun Nov 24 '13 3:37am New external libraries with correlation consistent basis set available Slawomir Janicki (755)
- Sat Nov 23 '13 6:36pm SCF convergency in UHF-DFT mode Alex Nest (586)
- Thu Nov 21 '13 7:19am Error: GRADIENT IS AVAILABLE ONLY FOR RHF MP2 RUNS Leira Ruth A. F. (571)
- Thu Nov 21 '13 1:21am p4_error: semget failed for setnum 0 guilherme (685)
- Thu Nov 14 '13 3:26pm Help regarding and software for building Quantum dots Siddheshwar Chopra (605)
- Wed Nov 13 '13 6:30pm Firefly documentation update Thomas Pijper (630)
- Thu Oct 24 '13 5:36pm New Firefly's external basis set library files available Alex Granovsky (806)
- Thu Oct 24 '13 3:32pm Cube output is not being generated Arshad Mehmood (687)
- Tue Oct 22 '13 7:59am IS SCDFT CALCULATION POSSIBLE WITH FIREFLY8? Siddheshwar Chopra (668)
- Mon Oct 21 '13 9:16am Memory allocation problem of XMCQDPT2 in Firefly8 Panwang Zhou (759)
- Sat Oct 19 '13 0:31am Orbital projection after MCSCF and XMCQDPT2 procedure. Loic Joubert-Doriol (830)
- Thu Oct 17 '13 5:35pm MEP (mininum energy paths) calculations Antonio Carlos Borin (646)
- Wed Oct 16 '13 0:04am noncollinear spin polarization Masoud Nahali (525)
- Fri Oct 11 '13 5:59pm Firefly 8.0.0 and MVAPICH2 Thomas Pijper (653)
- Tue Oct 8 '13 6:04pm Problem in CPCM geometry optimization Arshad Mehmood (650)
- Fri Oct 4 '13 9:38pm conical intersections Antonio Carlos Borin (610)
- Wed Oct 2 '13 3:46pm Firefly documentation updated Thomas Pijper (591)
- Mon Sep 30 '13 9:44am ERROR: BAD DELOCALIZED COORDINATES GENERATED!!!, Siddheshwar Chopra (756)
- Sat Sep 28 '13 8:56am State-averaged CIS orbitals lello (641)
- Fri Sep 27 '13 7:48pm Error: Fatal spin purity violation! lello (630)
- Fri Sep 27 '13 4:29pm how to use parallel run the work aiyixin (636)
- Fri Sep 27 '13 3:17pm it takes so long, when will it will converge? aiyixin (677)
- Thu Sep 26 '13 10:18am geometry optimization for RESP aiyixin (699)
- Wed Sep 25 '13 4:35pm conical intersection Antonio Carlos Borin (706)
- Wed Sep 25 '13 4:09am geometry optimization for RESP aiyixin (661)
- Mon Sep 23 '13 9:53am BP86 and TDDFT CODE, Fractional Atomic Coordinates Arshad Mehmood (634)
- Sun Sep 22 '13 7:33pm XMCQDPT2 wavefunction Matthieu Sala (588)
- Fri Sep 20 '13 5:42pm Problem in Geometry optimization Arshad Mehmood (616)
- Sun Sep 15 '13 5:48pm openmpi-1.6.4 and mpich2 Antonio Carlos Borin (737)
- Sat Sep 14 '13 3:52pm AVX, OpenCL, CUDA, FPGA SergeyKrupin (791)
- Sat Sep 14 '13 3:08pm firefly8_linux_mpich2 Antonio Carlos Borin (716)
- Fri Sep 13 '13 8:59pm Yes, actually download links work SergeyKrupin (607)
- Fri Sep 13 '13 11:06am Downloads link is not accessible SergeyKrupin (620)
- Mon Sep 9 '13 8:09am SAMPLE IS NOT GETTING OPTIMIZED AT ALL... Siddheshwar Chopra (822)
- Thu Sep 5 '13 10:38pm Binding energy taherkhani (1291)
- Thu Sep 5 '13 3:43pm New major Firefly version 8.0.0 has been released to the public September 5, 2013 Alex Granovsky (690)
- Tue Sep 3 '13 11:11pm CUDA Documentation Äîáðîìèð Àíòîíîâ Êàë÷åâñêè (746)
- Sun Sep 1 '13 8:38pm scf problem David G. (593)
- Sat Aug 24 '13 11:58am WRONG ECP David G. (578)
- Thu Aug 22 '13 2:51pm Calculation of NBO Charges Amir Nasser Shamkhali (596)
- Sun Aug 18 '13 11:54pm creation of wfn file Amir Nasser Shamkhali (675)
- Thu Aug 15 '13 6:29pm to write the optimized geometry in a separate file Alisher (702)
- Sat Aug 10 '13 6:13pm Plot orbitals Antonio Carlos Borin (716)
- Wed Aug 7 '13 1:09pm Problem during the $cphf calculation Alexey Markin (725)
- Wed Aug 7 '13 1:45am Workshop on Sustainable Software for Science: Practice and Experiences Alex Granovsky (814)
- Tue Aug 6 '13 5:51pm DFT Functionals: what is the one most similar to the M062x? Enrico (891)
- Thu Jul 18 '13 4:14pm THERE ARE ATOMS LESS THAN 0.100 APART Masoud Nahali (765)
- Thu Jul 18 '13 2:56pm HOW TO ADD AN ELECTRON TO A SHEET...AND STUDY ITS INTERACTION WITH A FOREIGN MOLECULE..?? Siddheshwar Chopra (674)
- Mon Jul 15 '13 1:32pm Fatal error : not enough memory to perform the requested task! Siddheshwar Chopra (724)
- Sat Jul 13 '13 12:16pm How can i optimize crystal structure. K Chaitanya (661)
- Tue Jul 9 '13 10:54pm Terminated normally but incomplete output Leira Ruth A. F. (679)
- Fri Jul 5 '13 10:19am ERROR: BAD DELOCALIZED COORDINATES GENERATED!!! Siddheshwar Chopra (1138)
- Wed Jun 26 '13 2:08pm 'Abnormal Energy' obtained in MP4 single point energy calculation Xaiza (834)
- Wed Jun 26 '13 11:25am How to calculate thermodynamical variables w.r.t. External Magnetic field variation?? Siddheshwar Chopra (636)
- Mon Jun 24 '13 2:15pm How to Calculate magnetic properties using Firefly Manoj Kumar Sharma (689)
- Sun Jun 23 '13 2:24am Updated Firefly v. 8.0.0 binaries Alex Granovsky (710)
- Sat Jun 22 '13 12:02pm CALCULATIONS in SOLUTION model cielP (624)
- Mon Jun 17 '13 12:20pm Transition dipole moment between excited states Corentin Poidevin (749)
- Sat Jun 15 '13 7:29am An inquiry about GDIIS Leira Ruth A. F. (703)
- Fri Jun 14 '13 11:00am Can we calculate Frequency dependent dielectric constant of any sample? Siddheshwar Chopra (612)
- Thu Jun 6 '13 11:24pm Very time consuming job with 8 cores +HTT Fumihito Mohri (802)
- Thu Jun 6 '13 3:18pm IRC FORWRD Problem Yura Vishnevskiy (663)
- Fri May 31 '13 8:14pm How to locate the density of states information in o/p file?? Siddheshwar Chopra (703)
- Fri May 31 '13 8:09pm Is there a single command to run HESSIAN+RAMAN? Siddheshwar Chopra (720)
- Mon May 27 '13 10:31pm Output of the gradients during CI optimization Julia Endicott (694)
- Mon May 27 '13 10:25pm MCSCF + PCM lello (836)
- Mon May 27 '13 9:07pm Write all virtual orbitals to PUNCH file for MCSCF calculation Julia Endicott (688)
- Mon May 27 '13 2:26am SCF cannot converge for B3LYP optimization of CoO cluster Jia Huo (691)
- Fri May 24 '13 0:52am How to check atom sp-character from output file Leira Ruth A. F. (663)
- Tue May 21 '13 10:09am Windows 7 is hibernating when FIREFLY is running.... Siddheshwar Chopra (653)
- Mon May 20 '13 1:35pm Updated Firefly v. 8.0.0 binaries Alex Granovsky (710)
- Fri May 17 '13 5:29pm AIMPAC problem (Firefly 8.0.0 RC, April 10, 2013) Anton Cherkasov (729)
- Fri May 17 '13 4:15pm orbital selection for active space. natural orbitals and cityp=aldet/guga Solntsev Pasha (728)
- Wed May 15 '13 10:55pm Problems with SA-MCSCF Geometry optimization lello (628)
- Wed May 15 '13 5:05pm ISPIN filter for doublet states lello (706)
- Wed May 15 '13 12:04pm Can we restart an improperly shut down calculation??? Siddheshwar Chopra (657)
- Tue May 14 '13 2:51pm Punch virtual orbitals when RUNTYPE=OPTIMIZE lello (689)
- Wed May 8 '13 11:50am Discontinuous energy curve from XMCQDPT2 results Panwang Zhou (730)
- Wed May 8 '13 2:54am pbs file for a workstation ! Masoud Nahali (762)
- Thu May 2 '13 9:16pm What properties can be extracted from TEMPERATURE dependent thermodynamical properties??? Siddheshwar Chopra (775)
- Thu May 2 '13 3:13pm How to go about the ODD number of electron configuration? Siddheshwar Chopra (720)
- Mon Apr 22 '13 4:31pm MP4(STDQ) with CUDA Ivan Fedyanin (733)
- Sun Apr 21 '13 9:56pm Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Siddheshwar Chopra (766)
- Sat Apr 20 '13 9:34pm HOMO-LUMO GAP CALCULATION DOUBT.... Siddheshwar Chopra (887)
- Tue Apr 16 '13 7:02pm geometry optimization of the first excited state of the CH2NH2 free radical Patrick SK Pang (782)
- Mon Apr 15 '13 4:18pm Initializing global P2P interface... init 3 failed Anton Cherkasov (821)
- Sat Apr 13 '13 11:02am CIS / spin multiplicity of ground state not equal to 1 Patrick SK Pang (779)
- Thu Apr 11 '13 4:03pm PES error: NOT ENOUGH PRIMITIVE INTERNAL COORDINATES Patrick SK Pang (569)
- Mon Apr 8 '13 11:05pm Some problems with Windows HPC 2008 Cluster (MSMPI) Roman Kroik (1074)
- Sun Mar 31 '13 6:46pm Problem with SCF after couple steps of geometry optimization Solntsev Pasha (720)
- Thu Mar 28 '13 4:06pm Freezing of torsion and out-of-plane angles. Khimich (686)
- Wed Mar 27 '13 7:05pm Excited state CASSCF dipole moments Matthieu Sala (691)
- Wed Mar 27 '13 3:37pm Firefly 8 Antonio Carlos Borin (926)
- Tue Mar 26 '13 4:02pm "Fatal error in MEMCI" while starting (16,16) or larger AS in CASSCF Roman Kroik (685)
- Mon Mar 25 '13 1:42pm Bug under OS Windows Server 2012 Vyacheslav (799)
- Wed Mar 13 '13 5:49pm Inconsistency in MP2 output? Pedro Silva (696)
- Wed Mar 13 '13 5:00pm The 80 char per line limit Joao Rosa (612)
- Wed Mar 13 '13 12:10pm Firefly's parallel calculation: can't get fully CPU load Alexey (689)
- Tue Mar 12 '13 5:54pm visualisation molecular orbitals calculated by pm3 romm (719)
- Fri Mar 8 '13 1:12am XMCQDPT2 and MRMP2 for ground state calculations Thomas (786)
- Wed Mar 6 '13 1:00am Firefly on many nodes using MPI Ilia Solov'yov (683)
- Sat Mar 2 '13 3:23pm Averaging states of different symmetries in the same run Antonio Carlos Borin (897)
- Thu Feb 28 '13 11:56pm Some news concerning release of Firefly v. 8.0.0 Alex Granovsky (764)
- Tue Feb 26 '13 10:21pm Excited states of different symmetries in the same input Antonio Carlos Borin (696)
- Fri Feb 22 '13 2:52pm Is it possible to get HOMO-LUMO gap for a set of Temperature changes?? Siddheshwar Chopra (646)
- Thu Feb 21 '13 3:27pm spherical , spherical basis sets Antonio Carlos Borin (745)
- Mon Feb 18 '13 4:01pm Wrong excitation energies at MCSCF and XMCQDPT levels Antonio Carlos Borin (832)
- Thu Feb 14 '13 4:56pm An error with Firfly8-TDDFT Fumihito Mohri (819)
- 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 (654)
- Thu Feb 7 '13 12:58pm Can we perform SIMULATED ANNEALING IN FIREFLY8??? Siddheshwar Chopra (668)
- Wed Feb 6 '13 10:56am How to get rid of Imaginary Frequencies..... Siddheshwar Chopra (674)
- Wed Feb 6 '13 10:48am two or more basis sets in calculation Patrick SK Pang (651)
- Mon Feb 4 '13 12:41pm Is there a Simple way to know HOMO-LUMO gap? Siddheshwar Chopra (816)
- Mon Feb 4 '13 1:11am generating charge density maps in TDDFT Jonas Baltrusaitis (682)
- Sun Feb 3 '13 1:18am PC-GAMESS to Generate *47 files Franklin Chen (761)
- Sat Feb 2 '13 3:48am CPU utilization and possibility of running MP2 optimization for larger system using FF 8.0 Jia Huo (644)
- Wed Jan 30 '13 7:27pm Firefly on Amazon EC2 with StarCluster SashaS (624)
- Wed Jan 30 '13 6:40am What is XDLB? Siddheshwar Chopra (637)
- Mon Jan 28 '13 3:15pm CUDA and XMCQDPT2. Is it reasonable to use? Roman Kroik (709)
- Fri Jan 25 '13 5:33pm We are back online! Alex Granovsky (661)
- Wed Jan 16 '13 0:28am MacMolPlt 7.4.4 Masoud Nahali (751)
- Tue Jan 15 '13 9:18pm Wrong CRC in ff8_rc38_linux.rar Daniil Bratashov (684)
- Tue Jan 15 '13 7:39pm Query Regarding CORRELATION CONSISTENT BASIS SETS.. Siddheshwar Chopra (839)
- Tue Jan 15 '13 0:50am Error: ILLEGAL GENERAL BASIS FUNCTION REQUESTED Diver (1286)
- Fri Jan 11 '13 3:22pm Direct SCF vs conventional SCF Denis Zavelev (771)
- Thu Jan 10 '13 3:29pm A problem about Mayer bond order jinzhao (757)
- Thu Jan 10 '13 12:50pm CPU vs CUDA in DFT computations (new workstation choice) Denis Zavelev (1136)
- Tue Jan 8 '13 7:29am How to speed up the HESSIAN calculations Siddheshwar Chopra (778)
- Sun Jan 6 '13 5:20pm $ECP format Masoud Nahali (626)
- Sun Jan 6 '13 10:41am Memory problem of XMCQDPT2 Panwang Zhou (742)
- Fri Jan 4 '13 6:08pm Input format Karsten (610)
- Thu Jan 3 '13 0:51am negative bond order ! Masoud Nahali (987)
- Wed Jan 2 '13 12:31pm ERROR:**** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... **** Siddheshwar Chopra (1851)
- Wed Jan 2 '13 11:31am ERROR:::: Has No exponent Definition... Siddheshwar Chopra (688)
- Tue Jan 1 '13 4:00pm Firefly version 8.0.0 RC build # 7583 was posted today on the beta-test pages Alex Granovsky (870)
- Tue Jan 1 '13 11:43am Error message on Firefly8 Siddheshwar Chopra (873)
- Sat Dec 29 '12 5:09pm A problem in PCM/TDDFT (B3LYP1) Calculation Arshad Mehmood (804)
- Thu Dec 27 '12 2:52pm Can we determine Electrical Conductivity of Molecules? Siddheshwar Chopra (737)
- Thu Dec 27 '12 9:50am Adding the coordinates from the first Optimization run to the next calculation..... Siddheshwar Chopra (655)
- Tue Dec 25 '12 4:17pm A Problem with 2D PES scan Yura Vishnevskiy (1136)
- Mon Dec 24 '12 8:10pm Adding Z-Matrix Input to FIREFLY8... Siddheshwar Chopra (732)
- Mon Dec 24 '12 5:55am How to remove imaginary frequency in Firefly? Panwang Zhou (786)
- Fri Dec 21 '12 5:15pm geometry optimization in the presence of electric field Patrick SK Pang (833)
- Thu Dec 20 '12 11:43pm XMCQDPT2 and optimization through a numerical gradient Roman Kroik (590)
- Thu Dec 20 '12 6:27am How to use adjoining/remote computer's resources to share my program load? Siddheshwar Chopra (689)
- Thu Dec 20 '12 Error: Failure to locate stationary point. Too many steps taken.. Siddheshwar Chopra (758)
- Wed Dec 19 '12 4:45pm XMCQDPT2 dipoles, oscillator strengths and charge analysis Matthieu Sala (750)
- Wed Dec 19 '12 12:14pm *** ERROR, ILLEGAL POINT GROUP=D6H CHOSEN. In Coronene molecule Siddheshwar Chopra (761)
- Tue Dec 18 '12 11:04pm Program Terminate Because of Fatal Error Farid (671)
- Tue Dec 18 '12 8:10am About MCSCF Frequency Panwang Zhou (732)
- Mon Dec 17 '12 2:33pm Firefly8 on WEindows7...Virtual memory help needed. Siddheshwar Chopra (689)
- Mon Dec 17 '12 2:05pm Is there a way to guess the symmetry of a cluster/molecule? Siddheshwar Chopra (724)
- Wed Dec 12 '12 11:49am Pressure used for the thermochemical property calculation Patrick SK Pang (781)
- Wed Dec 12 '12 9:35am VCD, VROA, ECD, ORD Serg (932)
- Wed Dec 12 '12 0:43am DFT functionals - B3lyp* or OPBE Marcos Ribeiro (678)
- Tue Dec 11 '12 7:14am Can/ how to discard AOINTS File before every new calculation? Siddheshwar Chopra (693)
- Mon Dec 10 '12 4:56pm Can molecular dynamics calculations run in firefly8? Siddheshwar Chopra (655)
- 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 (699)
- Sun Dec 9 '12 2:07am Optimization and NBO Calculation Masoud Nahali (639)
- 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 (836)
- Sat Dec 8 '12 12:48pm How to change the default pressure to other values in the Hessian calculaton? Patrick SK Pang (739)
- Sat Dec 8 '12 0:33am Firefly 8 and GPU support Joseph (778)
- Thu Dec 6 '12 3:32pm firefly ended abnormally in MCSCF run Mikhail (647)
- Thu Dec 6 '12 1:10pm Are there any Specific basis sets for ions? Siddheshwar Chopra (577)
- Tue Dec 4 '12 8:47pm Solvation models and COSMO in Firefly 8 Fabian (919)
- Tue Dec 4 '12 12:23pm A correct way to avoid orbital reordering after SCF convergence Ivan Fedyanin (701)
- Tue Dec 4 '12 6:57am Information regarding FIREFLY8 on Windows7... Siddheshwar Chopra (654)
- Sun Dec 2 '12 3:38pm How to write a single BATCH file to run multiple batch files? Siddheshwar Chopra (602)
- Sun Dec 2 '12 11:29am NOREG Patrick SK Pang (646)
- Tue Dec 4 '12 0:11am Re: NOREG Alex Granovsky (796)
- Sat Dec 1 '12 7:58am firefly Gomathi (581)
- Sat Dec 1 '12 4:24am Free Software for reading the PES calculation Patrick SK Pang (684)
- Fri Nov 30 '12 8:56pm Firefly crashes under Windows 7 but not XP Howard Leo (569)
- Thu Nov 29 '12 9:41am Use of Firefly: Dr. Siddheshwar Chopra (609)
- Wed Nov 28 '12 9:58pm Regarding firefly working on i3 processor Dr. Siddheshwar Chopra (576)
- Wed Nov 28 '12 4:55am Geometry optimization of excited transtition state using CIS Patrick SK Pang (623)
- Sat Nov 24 '12 7:52pm CIS first excited state input Patrick SK Pang (635)
- Sat Nov 24 '12 7:21am CIS(D) input examples for excited state calculation Patrick SK Pang (607)
- Sun Nov 18 '12 9:34am Limitation CASSCF/Aldet? Solntsev Pasha (955)
- 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 (728)
- Sat Nov 17 '12 0:39am Out of memory Sergey Matveev (692)
- Fri Nov 16 '12 6:50am Abnormal termination during searching transition state Patrick SK Pang (1186)
- Wed Nov 14 '12 8:00pm ISC using XMCQDPT Solntsev Pasha (653)
- Tue Nov 13 '12 8:29pm Difference between FF7 and FF8 Eldar Mamin (664)
- 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 (643)
- Sat Nov 10 '12 3:40pm from Small to Large Basis set Diver (1108)
- Sat Nov 10 '12 2:48pm PCM/TDDFT Help Arshad Mehmood (647)
- Fri Nov 9 '12 7:00am Runing Firefly8 Serg (803)
- Wed Nov 7 '12 2:06pm Firefly v. 8.0.0 RC 34 build # 7450 is available for testing Alex Granovsky (708)
- Wed Nov 7 '12 8:42am Conical Interaction Optimization Problem Panwang Zhou (663)
- Thu Nov 1 '12 8:11pm coord=zmat and coord=unique in xmcqdpt2 input lead to different results Valentin Monev (775)
- Thu Nov 1 '12 2:11am dynamical reaction coordinate Masoud Nahali (677)
- Sun Oct 28 '12 6:49pm optimization of separate molecules connecting to each other Masoud Nahali (699)
- Mon Oct 22 '12 7:55am About NSTATE, WSTATE and AVECOE in XMCQDPT2 Panwang Zhou (843)
- Mon Oct 22 '12 1:00am COORD=CART Pierre TOMASINI (733)
- Fri Oct 19 '12 3:52pm Error 0x00000040 (Unable to create/chdir to temporary working directory) Firefly 7.1.G/Linux/MPICH2 Denis Zavelev (1140)
- Mon Oct 15 '12 7:49pm a tutorial on how to select orbitals for active space using Firefly Valentin Monev (890)
- Thu Oct 11 '12 7:11pm Preprocessing problem Solntsev Pasha (743)
- Wed Oct 10 '12 11:34pm Firefly v. 8.0.0 RC 33 build # 7420 is available for testing Alex Granovsky (868)
- Wed Oct 10 '12 4:21pm Interpreting thermochemical output Adebayo A. Adeniyi (1255) {2}
- Mon Oct 8 '12 6:46pm Minimum number of NSTATE required in MCSCF calculation Patrick SK Pang (739)
- Mon Oct 8 '12 6:33pm MCSCF calculation with and without state averaging / merits and drawbacks Patrick SK Pang (659)
- Fri Oct 5 '12 7:58pm MCQDPT *** ERROR *** IN PARALLEL MODE *** ERROR *** Patrick SK Pang (650)
- Fri Oct 5 '12 1:26pm Numerical gradients and CASSCF/XMQDPT2 Thomas (666)
- Wed Oct 3 '12 4:53pm NBO in Firefly Serge Pisarev (711)
- Wed Oct 3 '12 2:20pm Problem of charge and multiplicity in mp2 calculation Adebayo A. Adeniyi (676)
- Wed Oct 3 '12 12:11pm FOOF torsional potential Alexey Nikitin (664)
- Tue Oct 2 '12 6:59am Some questions about MCQDPT theory Solntsev Pasha (629)
- Tue Oct 2 '12 1:30am Morokuma calculations James Mao (607)
- Mon Oct 1 '12 1:02pm interaction between an electric field of circularly polarized light and a molecule Patrick SK Pang (686)
- Sun Sep 30 '12 12:58pm Firefly v. 8.0.0 RC 32 build # 7398 is available for testing Alex Granovsky (659)
- Sat Sep 29 '12 12:20pm Molecule dissociation Serzhan (702)
- Fri Sep 28 '12 11:21am mp2 calculation and memory problem. samback (792)
- Fri Sep 28 '12 10:21am 2D Relaxed Surface Scan with MCSCF and XMCQDPT2 Panwang Zhou (819)
- Thu Sep 27 '12 5:26am basis specification for each atom samback (650)
- Wed Sep 26 '12 11:04am Start Orbitals for MCSCF Panwang Zhou (660)
- Tue Sep 25 '12 9:57am Lack of force constants for bending vibrations in the output file Vyacheslav (606)
- Thu Sep 20 '12 4:23pm regression in B3LYP with rc30/rc31 Daniil Bratashov (649)
- Thu Sep 20 '12 2:13pm Firefly v. 8.0.0 RC 31 build # 7346 is available for testing Alex Granovsky (852)
- Mon Sep 17 '12 4:21pm MAXIMUM RESPONSE ERROR and restart / analytic Hessian calculation-solver=DIIS Patrick SK Pang (704)
- Mon Sep 17 '12 3:21pm Firefly v. 8.0.0 RC 30 build # 7341 is available for testing Alex Granovsky (668)
- Sun Sep 16 '12 7:15am MP2 Natural orbitals for non RHF? Solntsev Pasha (830)
- Sat Sep 15 '12 1:46pm Speeding up ALTTRF during XMCQDPT2 calculations Thomas (812)
- Wed Sep 12 '12 5:49pm Some more news for beta-testers Alex Granovsky (644)
- 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 (607)
- Fri Sep 7 '12 3:25pm Error concerning " FAILURE TO LOCATE STATIONARY POINT" Danas (671)
- Fri Sep 7 '12 10:39am Firefly8 parallel (MPICH) does not work - SOLVED Dmitry (787)
- Tue Sep 4 '12 7:19pm Insufficient memory in analytic Hessian calculation Patrick SK Pang (608)
- Sun Sep 2 '12 7:20pm Interstate crossing in FIREFLY Diver (776)
- Fri Aug 31 '12 9:53pm $smp, $p2p,... parallel options for Firefly 8 Pablo Vitoria (732)
- Fri Aug 31 '12 3:32pm Very strange UHF Chlorine energy obained by Firefly under cc-PV5Z basis ganymede (749)
- Thu Aug 30 '12 3:24pm Some news on public beta test program, Firefly version 8.0.0 RC Alex Granovsky (669)
- Wed Aug 29 '12 7:37pm CUDA Runtime Extension Error? Farid (827)
- Wed Aug 29 '12 4:12am P2P interface library error Farid (747)
- Mon Aug 27 '12 8:09pm CASSCF with ECP signal 11 problem Solntsev Pasha (773)
- Mon Aug 27 '12 5:37pm AMD Bulldozer keywords/settings Chrisof Holzer (752)
- Sat Aug 18 '12 5:49pm Raman tensor and raman activity calculation Siarhei (955)
- Thu Aug 16 '12 10:36pm Trying to run firefly on 550TiNvidia GPU Eduardo Lemos de Sa (821)
- Thu Aug 16 '12 1:38pm The energy shifts in XMCQDPT calculation. Serzhan (782)
- Wed Aug 15 '12 5:02pm Failure while optimizing Danas (688)
- Sun Aug 12 '12 10:29pm TUTORIAL. Configuration of Firelfy 8 to run with OpenMPI. Solntsev Pasha (980)
- Fri Aug 10 '12 6:19pm FF with OpenMPI: Segmentation fault (core dumped) Eldar Mamin (1134)
- Sun Aug 5 '12 1:16am Version out of date, so it says Formslip (746)
- Sat Aug 4 '12 11:33pm Increase the number of spheres in the PCM Alexandr (657)
- Wed Aug 1 '12 5:01pm memory availability ! Masoud Nahali (638)
- Wed Aug 1 '12 2:21am Error is some BENCH tests Brian Duke (559)
- Mon Jul 30 '12 7:17pm New DFT functionals Balazs Komjati (673)
- Sun Jul 29 '12 7:29pm active logical cores Masoud Nahali (573)
- Sun Jul 29 '12 5:47am How to use Firefly 8.0.0 to do a numerical gradients optimization? ganymede (614)
- Thu Jul 26 '12 6:54pm cannot execute the executable Eldar Mamin (659)
- Thu Jul 26 '12 7:10am Probably a bug in build #7181 or problem with parameters Solntsev Pasha (597)
- Wed Jul 25 '12 9:01pm The public beta test program for Firefly version 8.0.0 RC is now open! Alex Granovsky (602)
- Sun Jul 22 '12 6:06pm MacMolPlt does not work with Firefly output anymore? Dmitry (586)
- Fri Jul 20 '12 7:06am CI VECTORS PRINTOUT for FF8 build 7049 Solntsev Pasha (651)
- Thu Jun 28 '12 2:22pm MCSCF convergence problem manoj (684)
- Mon Jun 25 '12 10:08am Interpretation of spin-orbit calculations Shurick (805)
- Tue Jun 19 '12 4:10am ILLEGAL GENERAL BASIS FUNCTION REQUESTED. Ritesh (1187)
- Tue Jun 19 '12 3:29am Value for ISTSYM Solntsev Pasha (587)
- Sun Jun 17 '12 5:32am problem in finding the charge density Gomathi (719)
- Thu Jun 14 '12 6:39am CASSCF and memory. Once again. Solntsev Pasha (670)
- Tue Jun 5 '12 5:32pm problem in optimizing the geometry Gomathi (685)
- Fri Jun 1 '12 9:27am Strategies for locating equilibrium geometry David (814)
- Fri Jun 1 '12 1:57am SCF convergence and relaxation (a minor comment) ! Masoud Nahali (1431)
- Tue May 22 '12 2:37pm Problem with transition metal complex optimization pruthvish (958)
- Mon May 14 '12 1:33pm Problems with orbitals reading Milanovsky (1124)
- Tue May 8 '12 11:28pm Problem with parallel execution pruthvish (746)
- Mon May 7 '12 4:55pm Dissociation of H2CO3 William Decker (839)
- Tue Apr 24 '12 12:58pm Imaginary Frequency for the suggested stable geometry Adebayo A. Adeniyi (738)
- Sun Apr 22 '12 1:30pm relaxed surface scan, error Slava (878)
- Fri Apr 20 '12 4:11pm About the conical intersection optimization Panwang Zhou (591)
- Sun Apr 15 '12 5:32pm Is it possible to define 2 or more bases for 1 atom type in BASIS.LIB? Wibren Oosterbaan (697)
- Fri Apr 13 '12 5:40pm Error: non positive-defined subspace TD matrix! Solntsev Pasha (677)
- Tue Apr 10 '12 11:36am SCF convergence problems krystel (710)
- Thu Mar 29 '12 2:29am TDDFT with ECP Solntsev Pasha (771)
- Tue Mar 27 '12 10:19am Restarting VIbrational Calculation when $FORCE has been omitted David (905)
- Sat Mar 24 '12 10:57pm Ga-OH2 system with ECP for Ga Vladislav Ivanistsev (741)
- Sat Mar 24 '12 5:49am SCF Convergence Problem in a single energy calculation Gilbert_Guo (777)
- Thu Mar 22 '12 5:59pm Update for DFT-D testers Alex Granovsky (719)
- Mon Mar 19 '12 4:10pm SCF convergence problems for CdS nanocluster in DFT-BLYP framework eburresi (681)
- Sat Mar 10 '12 5:34pm SCMCF convergence problems Andrey (940)
- Thu Mar 8 '12 5:44am Spin Contamination reggie (825)
- Wed Mar 7 '12 1:40pm Gaussian Input File reggie (740)
- Sun Mar 4 '12 9:42am Abstract Modification gensz (754)
- Sat Mar 3 '12 5:25pm DFT-D Alex Granovsky (699)
- Thu Mar 1 '12 6:20pm Want to increase memory kaushik hatua (787)
- Tue Feb 28 '12 4:12pm Free-radical optimization in Mp2 gensz (632)
- Mon Feb 27 '12 4:42pm WF identification after MCSCF calculations Andrey (640)
- Mon Feb 27 '12 5:20am how to increase memory in MP2 run kaushik hatua (657)
- Sun Feb 26 '12 6:31pm Monomer Structure is distorted during the single point run for Morokuma analysis manoj (866)
- Fri Feb 24 '12 8:43am Multiplicity gensz (730)
- Tue Feb 21 '12 1:49pm MCSCF calculations stop without any message Mikhail (587)
- Tue Feb 21 '12 9:01am how to exclude certain frequencies Eldar Mamin (662)
- Mon Feb 20 '12 11:30pm TS in a Isomerization with transition metals. martha barajas (616)
- Sat Feb 18 '12 0:51am SCF Convergence Problem during the Morokuma Decomposition Analysis manoj (1470)
- Fri Feb 17 '12 9:41pm Preferred Method with Firefly for Exploring Charge Density and Resonance with Substituted Aromatics Thomas Patko (736)
- Thu Feb 16 '12 3:14am TS in a Isomerization with transition metals. martha barajas (814)
- Tue Feb 14 '12 5:34am FATAL ERROR OPENING FILE BASIS.LIB kaushik hatua (675)
- Tue Feb 14 '12 4:29am irc calculation gensz (697)
- Tue Feb 14 '12 4:26am G2MP2 calculation gensz (802)
- Mon Feb 13 '12 7:02pm ILLEGAL BASIS FUNCTION REQUESTED gensz (717)
- Mon Feb 13 '12 MP2/6-311G** gensz (932)
- Mon Feb 13 '12 8:21am How to calculate Gibbs-free energy, enthalpy and entropy change in firefly? gensz (1237)
- Thu Feb 9 '12 5:51pm Limit on number of cores Vyacheslav (694)
- Thu Feb 9 '12 5:48pm Memory shortage Vyacheslav (769)
- Sat Feb 4 '12 7:52pm mpich fully STATICALLY linked version of firefly Slava (601)
- Fri Jan 27 '12 9:43pm question about FORCE input Eldar Mamin (543)
- Mon Jan 23 '12 vibratinal analysis Eldar Mamin (653)
- Thu Jan 19 '12 8:14am Maple interface to Firefly Andriy Zhugayevych (660)
- Fri Jan 13 '12 9:30am The question about the memory usage of Firefly Gilbert_Guo (676)
- Fri Jan 13 '12 3:58am ATTEMPTING A BOGUS READ OF A DAF RECORD andy yang (1223)
- Wed Jan 11 '12 7:51pm Interpretation of CASSCF/XMCQDPT results Gena (1294)
- Mon Dec 19 '11 2:09pm Question about analytical/numerical DFT hessian Marco Lombardo (1112)
- Sat Dec 17 '11 2:54pm libmpich.so.1.0 missing makhyoun (852)
- Sat Dec 10 '11 4:34am Firefly 8 beta (openmpi) crashes while performing PCM calculation Gena (956)
- Fri Dec 2 '11 3:10pm wrong oscillator strengths for high symmetry molecules in TDDFT calculation Andrii Kulinich (971)
- Wed Nov 23 '11 2:41pm Freezing multiplicity of parts or smth like this... Alex Nest (1067)
- Sun Nov 20 '11 10:54am MPW1K? Peter Jarowski (779)
- Mon Nov 21 '11 1:01pm Re: MPW1K? Alex Granovsky (628)
- Thu Nov 17 '11 8:29pm IFDMOD Peter Jarowski (600)
- Sun Nov 20 '11 2:07pm Re: IFDMOD Luca Maidich (584)
- Tue Nov 15 '11 1:20pm Does openmpi-1.4.1 fit FireFly Eldar Mamin (749)
- Mon Nov 14 '11 3:26pm XMCQDPT calculation on firefly makhyoun (642)
- Sat Nov 12 '11 0:04am Queuing SCript for Firefly on Linux Peter Jarowski (630)
- Tue Nov 8 '11 1:38pm TOTAL ENERGY DISTRIBUTION MATRIX M Siarhei (618)
- Mon Nov 7 '11 4:28pm about Hammett equation Gomathi (584)
- Fri Nov 4 '11 5:19pm 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux Peter Jarowski (851)
- Fri Nov 4 '11 1:15am Calculations on periodic molecules/unit cells Thomas H. (797)
- Wed Nov 2 '11 3:08pm Comparison of computing time Intel Nehalem vs. AMD Opteron || Linux vs. Windows 7 Thomas H. (684)
- Mon Oct 31 '11 0:28am The huge energy of INITIAL GUESS ORBITALS Alexandr (733)
- Sat Oct 29 '11 1:39pm MCSCF CALCULATIONS OF ACETILENE + O3 Alex Maiorov (893)
- Thu Oct 20 '11 8:10am BSSE + ECP problem Alex Nest (696)
- Fri Oct 7 '11 12:52pm SCF Convergence Problem in modelling Ag cluster Davide Vanossi (901)
- Fri Oct 7 '11 2:56am Calculation of solvation energy including CAV and DISREP Patrick SK Pang (940)
- Tue Oct 4 '11 6:44am SA-CASSCF(4,4) two configuration in an one state and XMCQDPT..... Solntsev Pasha (772)
- Tue Oct 4 '11 6:04am Symmetry at MCSCF. Solntsev Pasha (679)
- Sat Oct 1 '11 2:34am aug-cc-pVTZ basis set xjmao (1312)
- Sat Sep 24 '11 7:13pm moread error Jonas Baltrusaitis (1000)
- Wed Sep 14 '11 5:04pm Finite Field Calculation in MP4 kaushik hatua (604)
- Sat Sep 10 '11 9:03pm Constrains for dihedrals in geometry optimization Pavel (1375)
- Fri Sep 9 '11 8:56pm TDDFT gradients and FF 8.0.0 Ron Bakus (742)
- Wed Sep 7 '11 3:01pm error - kill firefly process romm (1135)
- Mon Aug 29 '11 1:24pm CASSCF active space problem Thomas (1596)
- Sat Aug 27 '11 5:40pm New Drag and Drop Run Applications for Mac Thomas Patko (754)
- Thu Aug 25 '11 4:44pm Periodic boundary conditions Andriy Zhugayevych (1796)
- Wed Aug 24 '11 5:19am Bond Energy Decomposition Scheme Sebastian (1777)
- Sun Aug 21 '11 2:16am About MCQDPT.... Solntsev Pasha (701)
- Sun Aug 21 '11 2:09am Once again about XMCQDPT Solntsev Pasha (825)
- Fri Aug 19 '11 6:43pm Once again about XMCQDPT Solntsev Pasha (729)
- Fri Aug 12 '11 7:59am Atomic Basis Set Mikhail Altaisky (740)
- Thu Aug 4 '11 12:00pm Wiberg bond index Bahjat Saeed (850)
- Thu Aug 4 '11 2:17am How to use one electron potentials or capping potentials in Firefly Amir Nasser Shamkhali (738)
- Tue Aug 2 '11 3:26am How to produce output in machine-easy-readable format, e.g. binary? Andriy Zhugayevych (737)
- Mon Aug 1 '11 9:59am CASPT2 Calculation Suranjan Shil (799)
- Thu Jul 28 '11 3:12pm problem with sadpoint search Eldar Mamin (781)
- 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. (987)
- 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 (1285)
- Thu Jul 21 '11 11:57am NRT and steric analysis Sultana Bedoura (647)
- Mon Jul 18 '11 6:52pm Please Help me understand why GPU utilization is ZERO Alain Igban (805)
- Mon Jul 18 '11 6:15pm What is NSERCH? Alain Igban (660)
- Sat Jul 16 '11 8:15am linear bends, DLC and relaxed scan Jonas Baltrusaitis (678)
- Wed Jul 13 '11 4:51am TDDFT gradients Jonas Baltrusaitis (606)
- Tue Jul 12 '11 3:21pm Higher angular momentum Gaussian Functions in the future FireFly ganymede (605)
- Sun Jul 10 '11 7:54am $LIBE Roundoff problems Alexander V. Malutin (794)
- Sat Jul 9 '11 11:31pm mcscf energy with different numbers of roots mark huntress (608)
- Fri Jul 8 '11 10:19am Block Localization wavefunction (BLW) Sultana Bedoura (695)
- Mon Jul 4 '11 6:56pm failure to find "input" file mark huntress (1486)
- Sun Jul 3 '11 4:45am absorption/emission MCSCF (again) Jonas Baltrusaitis (833)
- Fri Jul 1 '11 3:01pm One more little feature request Vladimir A. Mironov (661)
- Thu Jun 30 '11 10:45pm Additional improvements for a next version of Firefly Thomas (683)
- Sat Jun 25 '11 7:36pm IRC Calculation Lucas (657)
- Thu Jun 23 '11 4:34pm strange problem with IFRZAT Denis Zavelev (733)
- Sat Jun 18 '11 7:10pm hessian job Eldar Mamin (740)
- Thu Jun 16 '11 1:12pm tight SCF Masoud Nahali (729)
- Sat Jun 11 '11 1:56pm Some confusion about the analytic gradient techniques in FireFly?, ganymede (726)
- Fri Jun 10 '11 4:54am Planned improvements to Firefly 8.0 and CUDA extension? Ron Bakus (913)
- Wed Jun 8 '11 5:04am How to define the VDW radius of atoms in input file? Gilbert_Guo (752)
- Tue Jun 7 '11 9:42pm Article on XMCQDPT theory Alex Granovsky (790)
- Mon Jun 6 '11 5:35pm Problem in parallel mode (iMPI 3.2.2) Alexey Terent'ev (1530)
- Sun Jun 5 '11 7:13am Hessian at MCSSCF level of theory. Solntsev Pasha (749)
- Sun Jun 5 '11 5:37am ILLEGAL GENERAL BASIS FUNCTION REQUESTED ganymede (1745)
- Thu Jun 2 '11 3:19pm Suggestions on minor improvements - thanks for your comments Alex Granovsky (1392)
- Thu Jun 2 '11 11:27am Huckel routine seems to freeze Luca Maidich (757)
- Mon May 30 '11 9:58am Structure of PUNCH file Mikhail Altaisky (714)
- Sun May 29 '11 5:11pm H_eff in XMCQDPT sanya (756)
- Mon May 23 '11 7:15am Probably bug? Solntsev Pasha (690)
- Thu May 12 '11 1:58pm regarding PC Gomathi (707)
- Wed May 11 '11 2:13pm FSF: fatal error no. 0x00000020 in sub SEQOPN on unit 90 Pedro Silva (704)
- Sat May 7 '11 1:48pm Hardware problem Gena (641)
- Thu May 5 '11 0:20am Different frequency obtained by hessian calculation of the same molecule on different programs Enrico (3019)
- Wed May 4 '11 6:36am Calcium, anions and diffuses functions. Philippe Moussette (648)
- Mon May 2 '11 1:40pm Another Suggestions about CBS methods and Linear dependency problem David G. (694)
- Mon May 2 '11 11:26am Improving RDTDVEC in Firefly 8.0 Pedro Silva (579)
- Wed Apr 27 '11 9:59pm Decrease of CPU utilization Pavel Butrimov (726)
- Sat Apr 23 '11 10:17am Recommended Hardware for doing calculations of optimizition, energy for oligopeptides Alain Igban (739)
- Wed Apr 20 '11 2:08pm Another minor suggestion for v. 8.0 sanya (679)
- Tue Apr 19 '11 6:01pm suggestion for FF8 (surface scan) David G. (682)
- Mon Apr 18 '11 4:59pm Another suggestion.... Pedro Silva (648)
- Sun Apr 17 '11 10:46pm a minor suggestion for Firefly 8.0 Masoud Nahali (683)
- Fri Apr 15 '11 8:23pm Suggestions for the new FF version. Solntsev Pasha (578)
- Wed Apr 13 '11 4:41pm suggestion for Firefly 8.0 B. Koa (774)
- Wed Apr 13 '11 1:23pm Minor suggestion for New version of Firefly (CBS) David G. (664)
- Mon Apr 11 '11 9:01pm Non positive-defined subspace TD matrix error in triplet TDHF Calculation Shane Stevens (654)
- Sat Apr 9 '11 4:20am Need help to develop datagam. Solntsev Pasha (686)
- Fri Apr 8 '11 11:17pm some suggestions for new version of Firefly Masoud Nahali (614)
- Fri Apr 8 '11 11:02pm New Version of firefly: requested modifications Amir Nasser Shamkhali (741)
- Fri Apr 8 '11 8:13pm Firefly version 8.0.0 - suggested minor enhancements. Roman Zubatyuk (912)
- Fri Apr 8 '11 8:37am The trouble with the location of temporary files when I run firefly.mvapich on Chebyshev. Khimich (789)
- Fri Apr 1 '11 0:13am SCF convergence problem Amir Nasser Shamkhali (665)
- Tue Mar 29 '11 6:58pm My contribution in April Fools' Day Vyacheslav (779)
- Tue Mar 29 '11 4:39pm SBKJC David G. (713)
- Fri Apr 1 '11 3:48am Re: SBKJC Amir Nasser Shamkhali (1520)
- Sat Mar 26 '11 5:26pm problematic SCF convergence Masoud Nahali (629)
- Fri Mar 25 '11 5:58pm CASSCF optimized orbitals are not orthogonal for XMCQDPT Gena (668)
- Wed Mar 23 '11 10:53am States at CASSCF geometry optimization. Khimich (669)
- Tue Mar 22 '11 6:41pm IRC in DLCs with frozen atoms or coords - is this possible? Denis Zavelev (543)
- Mon Mar 21 '11 9:44pm Firefly memory distribute Ivan (798)
- Mon Mar 21 '11 5:14pm How practically to use given tables VIBRATIONAL-ENTROPY DECOMPOSITION ?, Alexandr (659)
- Fri Mar 18 '11 2:01pm Problematic CASSCF convergence with higher states Thomas (554)
- Tue Mar 15 '11 11:41am How the electronic density for single atoms can be calculated with PC GAMESS ? Mikhail Altaisky (716)
- Sat Mar 12 '11 7:11pm NORB David G. (701)
- Sun Mar 13 '11 1:55am Re: NORB Amir Nasser Shamkhali (815)
- Mon Mar 7 '11 4:15pm huge punch file Masoud Nahali (631)
- Tue Mar 1 '11 7:19pm How to interpret data VIBRATIONAL-ENTROPY DECOMPOSITION? Alexandr (728)
- Sun Feb 27 '11 2:02pm dihedral scan with the use of dlc's, structure deformation at the first step Slava (582)
- Sun Feb 27 '11 8:18am CASSCF dave (664)
- Mon Feb 28 '11 10:05pm Re: CASSCF Amir Nasser Shamkhali (537)
- Sat Feb 26 '11 9:02pm Some problem with MCSCF calculation Khimich (642)
- Fri Feb 25 '11 11:47pm Slow convergence of structural optimization Amir Nasser Shamkhali (642)
- Fri Feb 25 '11 2:49pm Under OS Server 2008 the out-file remains unchanged until the end of the calculation Vyacheslav (636)
- Fri Feb 25 '11 12:09pm Long time optimization Khimich (604)
- Fri Feb 25 '11 7:54am CUDA :: GTX 460 error for 7.1G version yeng-tseng (1677)
- Fri Feb 25 '11 0:37am Interpretation SAP coefficients Alexandr (852)
- Thu Feb 24 '11 11:55pm s-squared Masoud Nahali (637)
- Tue Feb 8 '11 10:58pm frequencies in MCSCF Jonas Baltrusaitis (666)
- Tue Feb 8 '11 3:57pm Hessian calculation using SA-CASSCF with symmetry Thomas (1267)
- Mon Feb 7 '11 9:38pm Clarification about basis sets and ECPs Luca Maidich (728)
- Mon Feb 7 '11 5:38pm BAD DELOCALIZED COORDINATES Masoud Nahali (871)
- Sun Feb 6 '11 0:29am procprg file in combination with SGE Jonas Baltrusaitis (594)
- Mon Jan 31 '11 1:14am MCSCF state tracking question Thomas (656)
- Sun Jan 30 '11 1:54pm $IRC keyword definition Luca Maidich (821)
- Sun Jan 30 '11 1:29pm problem when runing Firefly in parelell (mpich2) Slava (832)
- Fri Jan 28 '11 6:24pm mpich-mx-1.2.7..7-gcc.i386 Eldar Mamin (720)
- Fri Jan 28 '11 7:27am ICHARG in transition metal (III) complexes DamianB (837)
- Thu Jan 27 '11 10:15pm Breaking the bond of molecule in IRC run Pavel Butrimov (639)
- Tue Jan 25 '11 4:41pm NCONV Masoud Nahali (663)
- Fri Jan 28 '11 3:10pm Re: NCONV Andrei V Scherbinin (601)
- Fri Jan 28 '11 6:03pm Re^2: NCONV Masoud Nahali (605)
- Fri Jan 28 '11 7:00pm Re^3: NCONV Andrei V Scherbinin (607)
- Mon Jan 24 '11 9:51pm Breaking the bond of molecule in IRC run Pavel Butrimov (592)
- Sun Jan 23 '11 5:23pm SCF convergence Masoud Nahali (706)
- Sat Jan 22 '11 1:02am What criterion of comparison of structures by means of Chemcraft?, Alexandr (846)
- Fri Jan 21 '11 4:59pm ECP Basis set in external file Denis Zavelev (1148)
- Thu Jan 20 '11 0:15am How to consider HARMONIC ZERO POINT ENERGY? Alexandr (778)
- Tue Jan 11 '11 0:15am linear dependence and gradient out of range errors David G. (1655)
- Sun Jan 9 '11 8:55pm runtyp=hessian and PCM Alexandr (1298)
- Sat Jan 8 '11 4:58am NO $ECP GROUP FOUND FOR ECP=READ B. Koa (1109)
- Sat Jan 8 '11 3:18am z-matrix format and DLC David G. (2048)
- Thu Jan 6 '11 6:56pm CPU ALLOTMENT? Alexandr (2104)
- Wed Jan 5 '11 11:00pm Firefly with CUDA-enabled MP4 code is now available for Linux Alex Granovsky (7143)
- Wed Jan 5 '11 9:02am Settings for FF over Intel MPI with InfiniBand adapters. Solntsev Pasha (1767)
- Sun Jan 2 '11 3:19pm CBS David G. (726)
- Wed Jan 5 '11 12:14pm Re: CBS Alex Granovsky (723)
- Mon Dec 27 '10 1:01pm Firefly 8.0.0 CUDA on GTX460 Jeff Johns (1861)
- Fri Dec 24 '10 11:23pm Where KDIAG in the group $GUESS? Alexandr (744)
- Wed Dec 22 '10 11:25pm PCM and the radius of the spheres Alexandr (783)
- Tue Dec 21 '10 8:24pm Firefly 7.1.G/Linux Signal 7 caught issue - patch is now available Alex Granovsky (1160)
- Mon Dec 20 '10 7:21pm fixing the position of atoms and partial hessian analysis David G. (805)
- Mon Dec 20 '10 4:06pm Additional XMCQDPT questions Thomas (792)
- Sat Dec 18 '10 3:33am about DLC Gomathi (689)
- Wed Dec 15 '10 3:53pm Speeding-up optimization and vibrational analysis Danas (2443)
- Wed Dec 15 '10 0:08am reading a line Masoud Nahali (976)
- Sat Dec 11 '10 10:16am Coulomb integrals in the basis of molecular orbitals Dmitry (745)
- Thu Dec 9 '10 3:38am RPES scan initial coordinates sei higahsiya (665)
- Wed Dec 8 '10 8:37pm Dissociation energy of diatomic molecules David G. (1055)
- Tue Dec 7 '10 9:03am State-averaged CASSCF. Solntsev Pasha (873)
- Tue Dec 7 '10 7:16am Different bases for specific atoms tanggo81 (704)
- Sun Dec 5 '10 8:48pm CUDA on SMP running in parallel Alexander (1081)
- Wed Dec 1 '10 6:05am about TS search Gomathi (712)
- Tue Nov 30 '10 12:18pm Performance Wohlschlager Christian (708)
- Mon Nov 29 '10 11:47pm disable SOSCF during MCSCF Jonas Baltrusaitis (793)
- Sat Nov 27 '10 12:36pm Linux and Firefly Wohlschlager Christian (811)
- Wed Nov 24 '10 6:37pm Fico Error of "Unable to create/chdir to temporary working directory" Gang Lv (3571)
- Tue Nov 23 '10 5:36pm broken symmetry during MCSCF Jonas Baltrusaitis (1549)
- Thu Nov 18 '10 3:51pm Fock matrix in the basis of molecular orbitals Dmitry (741)
- Tue Nov 16 '10 7:36pm Memory for CASSCF(8,8) Solntsev Pasha (822)
- Tue Nov 16 '10 8:50am how to set temperature in input file? Mahesh Bhatt (771)
- Mon Nov 15 '10 2:51pm ERROR: UNABLE TO PROJECT DLC! Yura Vishnevskiy (816)
- Mon Nov 15 '10 12:24pm pcm solvnt with water Mahesh Bhatt (1303)
- Sun Nov 14 '10 2:31pm How to calculate zero point energies for molecules or clusters using pcgamess/firefly? Mahesh Bhatt (958)
- Fri Nov 12 '10 11:16pm Half-core-hole calculation with Firefly Gregor Kladnik (707)
- Wed Nov 10 '10 10:25pm Geometry optimization with artifitial restrictions for part of molecule Pavel Semenyuk (695)
- Thu Nov 4 '10 7:50pm Error in calculation on two processors Eldar Mamin (733)
- Mon Nov 1 '10 9:54pm Using ZMT for diatomic calculations. Grigory (783)
- Mon Nov 1 '10 12:02pm New feature in Aimall Vyacheslav (749)
- Thu Oct 28 '10 7:05am Erroneous hessian with PCM. Pavel Strashnov (887)
- Tue Oct 26 '10 1:10pm Tesla c2050 GadievRadik (826)
- Tue Oct 26 '10 7:30am problem in finding the TS Gomathi (622)
- Fri Oct 22 '10 10:59am How to run FF using external basis.lib with ECP basis? Vyacheslav (690)
- Wed Oct 20 '10 3:39am MCSCF. How to get more speed? Solntsev Pasha (738)
- Tue Oct 19 '10 3:42am CD with MCSCF Jonas Baltrusaitis (688)
- Mon Oct 18 '10 1:23am CASSCF/MCQDPT input files questions Thomas (875) {1}
- Sun Oct 17 '10 2:16pm view/edit an input file which includes external basis sets and ECPs B. Koa (682)
- Thu Oct 14 '10 11:58pm Problem with more then 1 node. Solntsev Pasha (811)
- Thu Oct 14 '10 1:29pm Low CPU Utilization on 1 of cluster nodes. Olga (661)
- Thu Oct 14 '10 12:29pm Vibrational frequencies for open shell systems Amir Nasser Shamkhali (618)
- Mon Oct 11 '10 9:47pm error in first start on cluster Eldar Mamin (628)
- Sun Oct 10 '10 1:38pm Spin density matrix for Post-Hartree–Fock Leonid (652)
- Fri Oct 8 '10 4:06pm Geometry Optimization does not converged after many iterations Amir Nasser Shamkhali (746)
- Fri Oct 8 '10 3:09pm Lower Intermediate Energy benjoe rey (638)
- Thu Oct 7 '10 4:42am MG3S basis set Masoud Nahali (799)
- Wed Oct 6 '10 6:44pm NBO 5.0 or 4.0 ... Masoud Nahali (876)
- Tue Oct 5 '10 4:01pm AIM extended wavefunction file or Gaussian checkpoint file Anton Cherkasov (1577)
- Fri Oct 1 '10 10:18am Reactant/Product Optimizations benjoe rey (726)
- Wed Sep 29 '10 10:08am error(transforming internals to cartesians),relaxed surface scan with dlc's Slava (648)
- Tue Sep 28 '10 2:58pm SCF problems Pedro Silva (778)
- Mon Sep 27 '10 1:15pm Firefly runs on 1 node on cluster and doesn't run on 2 nodes. Olga (693)
- Sun Sep 26 '10 4:11pm Follow-up on problems (signal 7 caught) running Firefly under latest Linux kernels Alexei Popov (1101)
- Fri Sep 24 '10 11:56pm Re:NBO Lucas (721)
- Fri Sep 24 '10 4:58am NBO Lucas (661)
- Fri Sep 24 '10 9:13am Re: NBO Masoud Nahali (644)
- Sat Sep 25 '10 8:17am Re^2: NBO Alex Granovsky (687)
- Tue Sep 21 '10 0:36am relaxed surface scan, problem with coordinates Slava (922)
- Mon Sep 20 '10 2:42pm optimization process and transition state B. Koa (753)
- Sun Sep 12 '10 10:58pm Problem with internal coordinates Pavel Butrimov (882)
- Sat Sep 11 '10 4:36pm about irc Gomathi (789)
- Wed Sep 8 '10 10:37am FireFly Crashes on Ubuntu 10.04: "TID 1880 caught signal 7, exiting" Gregor Kladnik (2146)
- Tue Sep 7 '10 2:56pm Perfluorinated carboxylic acid geo opt fails with no indication why. Gordon (689)
- Sun Sep 5 '10 9:03pm decomposition of normal-coordinate vibrational frequencies Slava (738)
- Sun Sep 5 '10 12:19pm external basis sets and pseudo-potentials barfi (725)
- Sat Sep 4 '10 3:11pm Running in parallel on cluster Olga (682) {1}
- Sat Sep 4 '10 5:00am UNABLE TO GENERATE PRINCIPAL AXES, Jonas Baltrusaitis (2275)
- Fri Sep 3 '10 10:31pm Adsorption Pavel Butrimov (768)
- Thu Sep 2 '10 4:36pm -np 2; but only 1 CPU works Masoud Nahali (744)
- Thu Sep 2 '10 1:28pm What types of simple internal coordinates may be indicated in IFZMAT array? Vitali (1064)
- Thu Sep 2 '10 6:11am symmetry MCSCF Jonas Baltrusaitis (721)
- Wed Sep 1 '10 10:16pm Problems with FF in Ubuntu 9.10 after a kernel update Reinaldo Pis Diez (1009)
- Wed Aug 25 '10 6:52am Continuum Polarizable Conductor Model (CPCM) Calculations Mahesh Bhatt (1411)
- Mon Aug 23 '10 4:45pm Firefly Output using Avogadro Ritesh (868)
- Sat Aug 21 '10 4:28pm simultaneous bond scan Jonas Baltrusaitis (689)
- Fri Aug 20 '10 10:10pm "ERROR: UNABLE TO PROJECT DLC!" in RSURFACE dihedral scan Michael D. Bartberger (828)
- Fri Aug 20 '10 4:45am Memory usage during run Ritesh (845)
- Wed Aug 18 '10 4:00pm Error of $Vec reading Vyacheslav (2301)
- Wed Aug 18 '10 3:42pm Asterisks instead of numbers in outs Vyacheslav (610)
- Sat Aug 14 '10 11:21pm Freeze cartesian coordinates and optimise using DLC? Neil Berry (792)
- Sat Aug 14 '10 8:13pm problem in running irc Gomathi (801)
- Sat Aug 14 '10 6:49pm MPICH2 64-bit and 32-bit library Farid (871)
- Fri Aug 6 '10 1:18am Multiple single point energy calculations in a single input file. Is it possible or even desirable? Christian jB (768)
- Tue Aug 3 '10 5:54am Frequency Calculations Ritesh (913)
- Fri Jul 30 '10 5:54pm problem in restart hessian. Gomathi (714)
- Tue Jul 27 '10 6:05am CIS optimization state energy moves unreasonably Jonas Baltrusaitis (733)
- Mon Jul 26 '10 7:22pm Running of Firefly using FICO Ritesh (1528)
- Mon Jul 26 '10 0:24am ROUNDOFF ERROR IN BEND message when reading a Z matrix Reinaldo Pis Diez (745)
- Mon Jul 19 '10 0:17am core parking "feature" and it's effect on Win 7 x64 6 core Xeon system Jim Kress (1421)
- Sun Jul 18 '10 11:37pm CUDA and Parallel Operation Jim Kress (872)
- Fri Jul 16 '10 6:27am Problem in ts search with freezing one constraint Gomathi (741)
- Thu Jul 15 '10 1:13pm Restart of MCQDPT calculations sanya (758)
- Thu Jul 15 '10 12:23pm Problem with el. field calculation in $pcm group Siarhei (860)
- Wed Jul 14 '10 9:08pm define solvents in pcm model Ahmad Mashhadi (737)
- Mon Jul 12 '10 10:29pm IRC difference between .irc and .out files Nick Greeves (675)
- Thu Jul 8 '10 7:58am How can I freez a bond length Vasily (798)
- Wed Jul 7 '10 0:57am more convenient flip-spin initial guess Richard (742)
- Sat Jul 3 '10 4:17am FF internode fails Jonas Baltrusaitis (843)
- Tue Jun 29 '10 12:36pm A problem with TDDFT calculation for a molecule with D2-symmetry Andrii Kulinich (988)
- Tue Jun 29 '10 4:55am 2+2 transition state search Jonas Baltrusaitis (713)
- Sat Jun 26 '10 4:27pm How to calculate desolvation energy using PC GAMESS? Mahesh Bhatt (831)
- Sat Jun 26 '10 10:34am Convergence problems: Almost converged but oscillating Miro Moman (723)
- Thu Jun 24 '10 0:52am negative frequencies after CI opt and huge PUNCH file Jonas Baltrusaitis (778)
- Tue Jun 22 '10 8:26pm Atomic charges for relaxed density in TDDFT sanya (740)
- Mon Jun 21 '10 7:08pm need for pcgamess input in solvent phase Gomathi (740)
- Mon Jun 21 '10 6:11pm Custom hybrid functional Miro Moman (615)
- Sun Jun 20 '10 9:29pm freezing bond length in IRC job Eldar Mamin (768)
- Sun Jun 20 '10 8:04pm MPICH2 version always runs in a single processor (Linux 64-bit) Miro Moman (937)
- Sun Jun 20 '10 2:16pm Truhlar's Functionals M06 and M06-HF? Miro Moman (762)
- Sat Jun 19 '10 11:47pm Circular dichroism with MRSCF Jonas Baltrusaitis (910)
- Sat Jun 19 '10 4:00am Problem running FIREFLY on a 64-bit MPICH2 environment Reinaldo Pis Diez (1355)
- Thu Jun 17 '10 10:34pm defines solvent Ahmad Mashhadi (823)
- Sun May 30 '10 10:05pm excited state geometry opt and intersystem crossing Jonas Baltrusaitis (1157)
- Fri May 28 '10 4:54pm XMCQDPT2 for ALDET state-averaged results Andrey (789)
- Wed May 26 '10 2:48pm Gamess-US external basis set into FF format Gordon (1503)
- Mon May 24 '10 3:00pm Help to create procgrop file for parallel runs with FF on Ubuntu 10 Gordon (1362)
- Fri May 21 '10 1:55pm What FF knows about h-shell of AOs? Vyacheslav (802)
- 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 (825)
- Sun May 16 '10 9:07am CIS(D) method in Firefly. Khimich (884)
- Wed May 12 '10 11:00am Problem with wfn file for Aimall (Bayder analysis) Vyacheslav (1662)
- Mon May 10 '10 6:47pm How to use RUNTYP=TRUDGE for TDDFT excited state Geometry Optimization Veinardi Suendo (1246)
- Tue May 4 '10 8:11pm NOT ENOUGH MEMORY TO USE FASTINTS Reinaldo Pis Diez (853)
- Tue Apr 27 '10 1:46am WTBS + 6-311G mixed basis set Anton Cherkasov (1511)
- Wed Apr 21 '10 10:27am firefly on multicore machines Stefan Boresch (1336)
- Wed Apr 21 '10 10:03am Mixing basis sets Stefan Boresch (724)
- Tue Apr 20 '10 4:56am Some hardware limitations in firefly CUDA implementation Evgeniy (1191)
- Mon Apr 19 '10 4:33pm Particle energy is less than sum of components energies Vyacheslav (744)
- Mon Apr 19 '10 1:20pm New version of the Firefly Commander - FiCo (version 1.1) Pasquale Morvillo (1990)
- 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 (770)
- Fri Apr 16 '15 8:46pm Geometry opt. convergence problems with anion Gregor Kladnik (747)
- Thu Apr 15 '10 4:46pm Firefly and CUDA John McKelvey (901)
- Mon Apr 12 '10 12:56pm SA-CASSCF: different behavior between Firefly 7.1.C and 7.1.G Pasquale Morvillo (775)
- Sun Apr 11 '10 9:53am CASPT2 Calculation Suranjan Shil (759)
- Thu Apr 8 '10 6:47pm automatically shut down when running with quadcore Patrick SK Pang (732)
- Wed Apr 7 '10 3:02pm FSF: fatal error no. 0xFFFFFFFB in sub WRITERECEX on unit 30 Andrey (688)
- Wed Apr 7 '10 10:03am Why FF with dlc option demands so much of RAM? Vyacheslav (640)
- Tue Apr 6 '10 7:29pm FATAL: INTEGER OVERFLOW IN -PALDUS- Solntsev Pasha (622)
- Tue Apr 6 '10 11:10am Freezing all torsion angles Khimich (802)
- Fri Apr 2 '10 10:15pm Itanium compatible? Jim Ritchie (673)
- Wed Mar 31 '10 6:19am memory-CPU maximized communication. Dominic P. Guaña (708)
- Tue Mar 30 '10 11:59pm Did it run in parallel? Jim Ritchie (855)
- Mon Mar 29 '10 8:49pm Workarounds for TextWrangler Memory Issues useful for Firefly for Mac Users Thomas Patko (6827)
- Sun Mar 28 '10 11:52am Important: Another Windows 7 problem and workaround Alex Granovsky (2517)
- Thu Mar 25 '10 0:47am Whether the line $solvnt...$end works under control of FireFly? Alexandr (934)
- Fri Mar 19 '10 9:23am FF running on cluster with HPC Server 2008 Vyacheslav (778)
- Sun Mar 14 '10 4:47pm Linear dependence in the basis set, spherical basis sets, numerical instability of RHF and MP4(D) Jiri Wiesner (800)
- Thu Mar 11 '10 10:51am Can I run cc-pVTZ using Firefly v7.1? Gordon (922)
- Thu Mar 11 '10 0:24am How to localize Orbital Neeraj Kumar (815)
- Fri Mar 5 '10 12:43pm How to start running Firefly on computer cluster? Olga (641)
- 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 (669)
- Wed Mar 3 '10 5:39pm Problem with amount of memory (linux system) Plato (762)
- Wed Mar 3 '10 4:35pm "PARALLEL VERSION (UNIFIED) RUNNING IN SERIAL MODE USING SINGLE PROCESS", Why does not "in parallel"? Alex Maiorov (783)
- Wed Mar 3 '10 0:59am MP4 computation in SMP (multicore) and parallel mode on a large SMP/multicore node Jiri Wiesner (664)
- Mon Mar 1 '10 12:11pm WRONG NUMBER OF TR MODES Denis_Nikylov (838)
- Thu Feb 25 '10 9:09pm Important information for Windows 7 users Alex Granovsky (4720)
- Thu Feb 25 '10 7:45pm How to make restart at calculations TDDFT? Alexandr (1169)
- Tue Feb 23 '10 9:43pm Small cluster for Firefly Veinardi Suendo (725)
- Mon Feb 22 '10 2:44pm catalysis, negative energy activation in MP2 calculation Ronald Conol (839)
- Tue Feb 16 '10 10:34pm Where to take MOLPLT? Alexandr (1079)
- Mon Feb 15 '10 6:05pm Using Phenom II X4 with only 2SSDs: how to increase the performance of disk subsystem? Denis Zavelev (674)
- Mon Feb 15 '10 7:16am Firefly 7.1G with CUDA 2.3 Veinardi Suendo (1094)
- Sat Feb 6 '10 2:36pm How to calculate T1-S0 energy for phosphorescence emission Fumihito Mohri (1224)
- Thu Feb 4 '10 4:27pm this is correct for Raman calculations? pixel (811)
- Wed Feb 3 '10 7:09pm How to restart the SCF calculation? Input file example and command line example Patrick SK Pang (783)
- Mon Feb 1 '10 12:34pm Incompatibility of Firefly 7.1.G with MacMolPlt Dmitry Ryndyk (794)
- Sat Jan 30 '10 0:59am Firefly Bug alex (962)
- Fri Jan 29 '10 1:58am PCM on excited states CIS Pedro Silva (676)
- Thu Jan 28 '10 4:21pm Punching MCHF Optimized Orbitals Davide Vanossi (654)
- Wed Jan 27 '10 11:12pm Restart Iterative Polarizability Calculations Revisited Dani (586)
- Fri Jan 22 '10 6:33pm The same input file produces different single point results on different computers Dmitriy (676)
- Thu Jan 21 '10 6:09pm Memory-related question Davide Vanossi (738)
- Tue Jan 19 '10 10:57pm generating inputs from a large number of geometries P.J.C. Hausoul (647)
- Tue Jan 19 '10 5:32pm About fastdiag Alexis Otero (630)
- Tue Jan 19 '10 8:58am Questions: excitation & emission... Solntsev Pasha (727)
- Mon Jan 18 '10 7:46pm Once again about disk subsystem: SSD vs SAS? Denis Zavelev (630)
- Mon Jan 18 '10 2:42pm temperature keyword Siavash Riahi (715)
- Mon Jan 18 '10 10:39am How to find out, some basis is spherical or cartesian? Vyacheslav (689)
- Fri Jan 15 '10 6:23pm Support MS-MPI for HPC Server 2008 Vyacheslav (786)
- Wed Jan 13 '10 3:17pm HESSIAN NaN, luxiaohua (725)
- Wed Jan 13 '10 6:23am hessian calculate luxiaohua (685)
- Wed Jan 13 '10 6:23am hessian calculate luxiaohua (756)
- Tue Jan 12 '10 10:33pm Book needed on GUGA zulu (691)
- Tue Jan 12 '10 2:19pm homo @ lumo Siavash Riahi (1179)
- Sun Jan 10 '10 11:22am ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED luxiaohua (2766)
- Fri Jan 8 '10 5:12pm Geometry optimizations using the SAME input file produce slightly different results when running in parallel mode Davide Vanossi (934)
- Thu Jan 7 '10 0:31am The abusive message is not present, but the first calculated frequency in IR spectrum IMEGIN. Alexandr (4138)
- Tue Jan 5 '10 7:13pm h components of ECPs Dmitriy (802)
- Sat Jan 2 '10 0:02am Huge MP2 corrections alex (939)
- Fri Jan 1 '10 0:03am Huge MP2 dimerization energy alex (880)
- Tue Dec 22 '09 2:40pm EFP with cartesian coordinates failure. Visvaldas Kairys (907)
- Tue Dec 22 '09 12:07pm hessian calculation with Cs and C1 symmetry Valentin Monev (814)
- Sat Dec 19 '09 3:00pm very different UHF energy obained for O triplet state from different programs! ganymede (707)
- Sat Dec 19 '09 2:50am How to set the value of SHIFT to solve the SCF convergence problem Patrick SK Pang (916)
- Fri Dec 18 '09 12:20pm How to improve convergence Vyacheslav (786)
- Wed Dec 16 '09 3:01pm PC GAMESS @ Lustre Maryna V. Krasovska (898)
- Tue Dec 15 '09 4:19pm missed minimum during geometry optimization? Valentin Monev (843)
- Tue Dec 15 '09 7:47am New Firefly 71g version file size Alexei (1046)
- Fri Dec 11 '09 7:09am "Ahlrich 2005" basis set: Warning about normalization and ECP bases Dmitry Ryndyk (1071)
- Fri Dec 11 '09 0:19am DLC_documentation Richard (1700)