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- Mon Oct 16 '17 1:03pm Memory requirements increase with mwords Dawid (9)
- Tue Oct 10 '17 10:25pm We are back online! Alex Granovsky (33)
- Thu Sep 28 '17 2:43pm which torsions must be removed in RSURFACE? Bernhard Dick (11)
- Tue Sep 12 '17 2:43pm Errors in calculating large molecules
Andrey Degtyarev (33)
- Fri Sep 8 '17 1:51am How should one use Firefly with IntelMPI? olgerdovich (18)
- Fri Sep 1 '17 6:01pm On the level at which properties in (X)MCQDPT2 calculations are computed GrEv (24)
- Fri Sep 1 '17 5:39pm On MKLNP and NP options in FF GrEv (22)
- Thu Aug 31 '17 10:25pm icharg command not read Chauvin (24)
- Thu Aug 24 '17 9:39am "Unable to generate DLC" error while using "IFRZAT" Siddheshwar Chopra (19)
- Tue Aug 22 '17 3:12pm cmd launching FF through MS-MPI never exits Maurizio Ciofalo (21)
- Thu Jul 27 '17 10:52pm Converging issue on Calculating an Sb containing Ni Complex Samuel (32)
- Wed Jul 26 '17 8:51am Has anybody checked for spin contamination while using UHF? Siddheshwar Chopra (29)
- Thu Jul 13 '17 1:40am Firefly / AIMALL compatibility? David Shobe (50)
- Fri Jul 7 '17 12:43pm XMCQDPT with RI Michal Krompiec (48)
- Fri Jul 7 '17 12:19pm Is it possible to compute Photoelectron spectra? Siddheshwar Chopra (38)
- Thu Jul 6 '17 8:58am Computation of hydrogen adsorption is becoming too slow. Siddheshwar Chopra (38)
- Tue Jul 4 '17 6:15pm RSURFACE: MCSCF optimization followed by PT2? Bernhard Dick (30)
- Wed Jun 21 '17 1:08pm Use of a particular point group in the calculation GrEv (80)
- Tue Jun 20 '17 8:56pm LARGE difference (0.03 Hartree) in SCF energy for the same geometry in D3 and C2 symmetry GrEv (78)
- Thu Jun 15 '17 11:04pm Is this spin-orbit calc on SnH legit? David Shobe (85)
- Sat Jun 10 '17 1:57pm XMCQDPT2 ground- and excited-state dipole moments Dawid (46)
- Fri Jun 9 '17 6:30pm no spin-orbit splitting in Sn triplet 5s2 5p2? David Shobe (45)
- Thu Jun 8 '17 1:44pm guess=moread apparently not working well with ecp=read Pedro Silva (48)
- Wed Jun 7 '17 3:59pm Optimize the DA-complexe geometry using PCM Khimich (50)
- Tue Jun 6 '17 0:36am $TRANST group documentation? David Shobe (45)
- Mon Jun 5 '17 2:45pm CASSCF stalls for big job on 24 processors Dawid (55)
- Mon Jun 5 '17 1:44am How can one twist phenanthroline ligands in Cu(phen)2+ during PES scan? olgerdovich (52)
- Wed May 31 '17 1:34pm Spin-Orbit coupling at XMCQDPT2 level? GrEv (49)
- Tue May 30 '17 3:32pm Running Firefly in the cloud (Amazon Web Services and the like) Michal Krompiec (50)
- Sat May 27 '17 10:14pm Firefly on MacBook Air- Restarts Masoud Nahali (53)
- Fri May 26 '17 6:05am Problem on runging Firefly 8.2 with openmpi 1.8.x and 2.0.x Panwang Zhou (63)
- Tue May 23 '17 11:03pm spin-orbit prerequisites David Shobe (54)
- Sat May 20 '17 0:45am Distortion constants Eugen (118)
- Wed May 17 '17 1:51pm Running Firefly in AWS? Michal Krompiec (120)
- Sat May 13 '17 11:38am Different ROHF energies in GAMESS, MOLPRO and ORCA Bernhard Dick (300)
- Tue Apr 25 '17 4:28pm With respect to which point is the permanent dipole moment calculated? GrEv (1145)
- Tue Apr 25 '17 2:23pm Some general questions on CP-MCSCF and options related to computing 2e-integrals GrEv (1175)
- Thu Apr 20 '17 3:49pm What average speed-up of XMCQDPT2 calculations can be expected due to RI? GrEv (90)
- Fri Apr 14 '17 10:52am How to interpret the values for ivec1 and igrp1 variables? Setia (216)
- Tue Apr 11 '17 3:38pm numbering of states with ALDET-MCSCF, (X)MCQDPT2, and Conical Intersections Bernhard Dick (193)
- Tue Apr 11 '17 3:11pm memory allocation for CASSCF Alexandra Tsybizova (127)
- Fri Apr 7 '17 4:07pm Printing MP2 natural orbitals in the output file (to be used for visualization) GrEv (111)
- Fri Mar 31 '17 3:52pm Crash: ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN Bernhard Dick (151)
- Mon Mar 27 '17 11:18am crash in SURFACE scan in routine SRFONE Bernhard Dick (142)
- Fri Mar 24 '17 2:07pm Firefly 64-bit code? Alexandra Tsybizova (146)
- Thu Mar 23 '17 12:58pm Errors running Firefly Alexandra Tsybizova (130)
- Wed Mar 22 '17 0:37am crash after MCSCF in routine DOVESHIFTX Bernhard Dick (92)
- Tue Mar 21 '17 4:27am Crossing between a singlet and a triplet state Bernhard Dick (201)
- Sat Mar 18 '17 3:09pm WFX by Firefly with the support of ECP Wenli Zou (163)
- Sat Mar 18 '17 10:54am How to do an unrelaxed SURFACE scan of a dihedral angle in DLC? Bernhard Dick (86)
- Thu Mar 16 '17 2:00pm Can we study Fermi level shifting in FIREFLY? Siddheshwar Chopra (94)
- Wed Mar 15 '17 11:46pm BSSE with DFT Adnan AK (112)
- Tue Mar 14 '17 5:56pm Dump of registers follows (caught signal 11) Andrey Degtyarev (180)
- Thu Mar 9 '17 10:31pm A VALUE WAS GIVEN FOR A VARIABLE H NOT FOUND IN THE Z-MATRIX Dawid (122)
- Sun Mar 5 '17 3:41pm keyword FRGCUT not recognized in $DRC group Bernhard Dick (131)
- Sat Mar 4 '17 12:09pm Polarizability and hyperpolarzability computation in firefly Adnan AK (163)
- Tue Feb 28 '17 4:32pm Inaccuracy in the manual GrEv (147)
- Sun Feb 26 '17 9:09pm electrostatic calculation stops Masoud Nahali (127)
- Fri Feb 24 '17 2:18pm SA2-CAS(2,2) calculation with cistep=ALDET and ISPIN=0 GrEv (127)
- Tue Feb 21 '17 11:35pm Job does not stop after TIMLIM is reached Bernhard Dick (106)
- Sun Feb 19 '17 9:51am Optimize degenerate states in state-av. MCSCF: GEO-OK no longer supported? Bernhard Dick (120)
- Sat Feb 18 '17 7:56pm MCSCF crashes, but no hint what went wrong Bernhard Dick (111)
- Tue Feb 14 '17 11:35am Is Raman spectrum calculation highly computationally intensive? Siddheshwar Chopra (146)
- Thu Feb 2 '17 7:39pm Constrained geometry optimization in DLC with many frozen atoms: how to freeze the atoms? GrEv (193)
- Thu Feb 2 '17 6:10pm Visualization of unoccupied MCSCF orbitals Dawid (145)
- Sat Jan 28 '17 4:08pm Facing memory issue in BSSE calculations. Siddheshwar Chopra (166)
- Thu Jan 26 '17 5:15pm ADDRESS 0x094152CA HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S) Pedro Silva (150)
- Fri Jan 6 '17 11:56am MCSCF does not converge with high precision Dawid (282)
- Wed Jan 4 '17 8:26pm Excited-state geometry optimization with numerical gradients Dawid (216)
- Fri Dec 23 '16 5:37pm Number of states in XMCQDPT2 Maksim Shundalau (123)
- Fri Dec 23 '16 4:34pm Parallel geometry optimization with XMC-QDPT2 Dawid (112)
- Wed Dec 14 '16 4:10pm Restart via irest=1 or 2, in the case of runtyp=rsurface, functions incorrectly GrEv (103)
- Tue Dec 13 '16 11:49am Manual parallelization of frequency calculations by computing Hessian in parts GrEv (105)
- Sun Dec 4 '16 3:59pm KBr molecule - B3LYP1 optimization failed (SCF not converged) Marko Mitic (129)
- Thu Nov 24 '16 1:19pm TDMs for spin-mixed states Maksim Shundalau (132)
- Tue Nov 22 '16 9:07pm Converting Gaussian chk/fchk files to PUNCH files Rami (145)
- Wed Nov 2 '16 8:24pm Question on IRC procedure in FF GrEv (188)
- Mon Oct 31 '16 6:50pm Punching Hessian during geometry optimization GrEv (188)
- Sat Oct 29 '16 8:48pm Options for SPLINE and CONFIT in the case of ORDER=4 for optimizing conical intersections GrEv (117)
- Sat Oct 29 '16 5:14pm not enough memory Masoud Nahali (157)
- Sat Oct 29 '16 12:24pm LANL1MB basis set Masoud Nahali (115)
- Sat Oct 29 '16 10:24am NEDA analysis with NOBOND got stocked at the step "ITER EX DEM TOTAL ENERGY" Adebayo A. Adeniyi (112)
- Thu Oct 27 '16 10:12am NBO 6 Masoud Nahali (159)
- Wed Oct 26 '16 6:50pm Web search function and MAsK don't work TG3D (124)
- 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 (107)
- Tue Oct 25 '16 12:07pm Unphysical XMCQDPT2 energies when scanning along normal coordinate Ole_ (121)
- Sat Oct 22 '16 11:50am Optimization of conical intersection with penalty function method: how to control the gap? GrEv (125)
- Tue Oct 11 '16 4:20pm *** ERROR, ILLEGAL BASIS FUNCTION TYPE=B IGAUSS= 5 Siddheshwar Chopra (141)
- Wed Oct 5 '16 11:12pm MacMolPlt v7.7 (Win) will not display FF v8.2.0 MOs (*.OUT files) TG3D (143)
- Tue Oct 4 '16 11:29pm Correct command line -np parameter value TG3D (136)
- Tue Oct 4 '16 0:32am Kannemann and Becke's GGA PW86PBE-XDM functional in Firefly? TG3D (134)
- Fri Sep 30 '16 8:06pm Intel MPI Library Runtime for Linux to run firefly Veinardi Suendo (150)
- Wed Sep 21 '16 4:36pm Firefly version 8.2.0 for Mac OS X Alex Granovsky (172)
- Tue Sep 20 '16 4:17pm A couple of comments on Firefly v. 8.2.0 Alex Granovsky (297)
- Tue Sep 20 '16 10:57am Trudge optimization Maksim Shundalau (152)
- Mon Sep 19 '16 9:41pm Available: updated documentation, auxiliary basis libraries Thomas Pijper (233)
- Mon Sep 19 '16 7:47pm Firefly version 8.2.0 is now available for download. Alex Granovsky (237)
- Fri Sep 16 '16 2:03pm How to get double numerical basis set with polarization (DNP) in FIREFLY... Siddheshwar Chopra (132)
- Wed Sep 14 '16 10:02pm A query regarding PCM solvation energies when two separated solutes are present in the same system Pedro Silva (142)
- Tue Sep 13 '16 5:34am problem with NBO NEDA analysis Adebayo A. Adeniyi (148)
- Wed Sep 7 '16 5:49pm Problem to optimize minimum energy conical intersection (MECI) for SHIFT less than 0.005 GrEv (128)
- Tue Aug 30 '16 9:22pm Outputing lowdin/mulliken charges and spins at every step Pedro Silva (134)
- Mon Aug 29 '16 5:06pm Is it possible to print out MCSCF orbitals at the end of geometry optimization GrEv (132)
- Thu Aug 11 '16 1:06am Geometry optimization problem with MCSCF with ECP in C3 symmetry. Alex Nest (187)
- Wed Aug 10 '16 8:59pm Short technical question on temporary files of FF GrEv (133)
- Fri Aug 5 '16 2:07am Restarting incomplete RUNTYP=Hessian problem. Amir Nasser Shamkhali (138)
- Wed Aug 3 '16 1:44pm Increasing weight of exact HF-exchange in functional (option HFX) in TDDFT calculations GrEv (118)
- Fri Jul 29 '16 1:22pm Scan along 2 coordinates: how to make both coordinates change at each step of scan? GrEv (125)
- Thu Jul 28 '16 12:34pm Options for MP2 geometry optimization for large systems GrEv (134)
- Sat Jul 23 '16 1:11am Strange B3lYP geometry opt for EtSnCL3 with LANL2DZdp ecp and basis for Sn and Cl olgerdovich (179)
- Sat Jul 9 '16 1:10pm Dispersion correction in TDDFT geometry optimizaton calculations? GrEv (169)
- Mon Jun 13 '16 6:16pm Option -sector:0x00000002 GrEv (175)
- Thu Jun 9 '16 3:51pm Quadrupole moments Alan (155)
- Wed Jun 8 '16 4:09pm Difference between excited state and ground state density Michal Krompiec (204)
- Thu Jun 2 '16 8:47pm What is the gradient printed in the output during min. energy conical intersection search GrEv (163)
- Mon May 23 '16 2:18pm Can this frequency be ignored..from hessian run? Siddheshwar Chopra (170)
- Wed May 11 '16 12:31pm Optimization of Intersystem Crossing (ISC) between S1 and T1 GrEv (194)
- Fri May 6 '16 8:59pm Question on CSFs: the same CSFs in the WF expansion GrEv (177)
- Fri Apr 29 '16 1:26pm orbital energy output Remi (180)
- Fri Apr 15 '16 8:26pm Question on various recommended thresholds for SA-MCSCF gradient calculations GrEv (163)
- Thu Apr 14 '16 4:23pm EFP in MCSCF calculations GrEv (145)
- Thu Apr 14 '16 3:46pm Efficiency of calculations for different basis sets GrEv (156)
- Mon Apr 4 '16 0:12am E(MP4) - E(MP3) = -26 hartrees? David Shobe (162)
- Sun Apr 3 '16 10:30pm D-PCM parameters for MeCN olgerdovich (172)
- Thu Mar 31 '16 2:41pm basic question Remi (189)
- Wed Mar 23 '16 7:00am Too many iterations in CPHF (MP2 gradient calc) David Shobe (156)
- Tue Mar 22 '16 2:03pm Restarting Hessian calculation for optimized geometry.. Siddheshwar Chopra (153)
- Tue Mar 15 '16 4:03pm Question on optimization of conical intersections using method CONIC GrEv (162)
- Fri Mar 11 '16 12:24pm How to get Hamiltonian of a material? Siddheshwar Chopra (160)
- Thu Mar 10 '16 2:21am The first SCF step is a disaster David Shobe (202)
- Mon Mar 7 '16 4:16pm Accuracy of computed energy Lucas (163)
- Sun Mar 6 '16 4:06pm Alternative NBO code / moden-format PeterP (193)
- 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 (157)
- Fri Mar 4 '16 11:52am number of atoms ( comparing Macmolplt and Chemcraft ) Masoud Nahali (175)
- 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 (151)
- Tue Mar 1 '16 3:39pm Question on MKLNP and NP options GrEv (166)
- Mon Feb 15 '16 2:25pm Performance of numerical geometry optimization in FF GrEv (184)
- Fri Feb 12 '16 5:39pm Interface for QM/MM calculations with FF GrEv (188)
- Wed Feb 10 '16 11:09pm Ghost torsion definition GrEv (176)
- Thu Feb 4 '16 9:35pm Printing out the energy of all states during SA-MCSCF geometry optimization GrEv (187)
- Fri Jan 29 '16 7:25pm Different basis sets for different atoms Henrique C. S. Junior (208)
- Sat Jan 23 '16 8:36am Silver NHC carbene Jawwad (229)
- Mon Jan 18 '16 8:36pm Syntax for linking input file Franklin Chen (214)
- Mon Jan 18 '16 5:09pm Problems with optimization in DLC with atoms having frozen Cartesian coordinates GrEv (188)
- Thu Jan 14 '16 7:51pm How to freeze rotation of the atoms frozen with IFRZAT keyword GrEv (235)
- Thu Jan 14 '16 1:25pm Is optimization in DLC with some frozen internal coordinates AND in addition some frozen Cartesian coordinates possible? GrEv (167)
- Tue Jan 12 '16 12:16pm Problem with SOC (spin-orbit coupling) calculations Maksim Shundalau (186)
- Tue Dec 29 '15 7:48pm calculation using aug-cc-pvtz basis set Mridula Guin (263)
- Thu Dec 17 '15 12:18pm Inconvenience with visualization of orbitals when number of shells > 1000 GrEv (849)
- Fri Dec 11 '15 5:40pm Is optimization in DLC with some frozen Cartesian coordinates possible? GrEv (227)
- Mon Dec 7 '15 11:29pm Documentation updated Thomas Pijper (267)
- Mon Dec 7 '15 12:39pm How to output info on CSF decomposition of the states during SA-MCSCF geometry optimization GrEv (250)
- Fri Dec 4 '15 10:55pm CI job using PCM Andre (282)
- Thu Dec 3 '15 5:20pm Use of the same initial orbitals during geometry optimization with MCSCF GrEv (267)
- Mon Nov 30 '15 6:00pm Weight of the reference in the XMCQDPT2 WF GrEv (256)
- Fri Nov 27 '15 6:06pm EDSHFT parameter in XMCQDPT2 calculations GrEv (260)
- Wed Nov 25 '15 9:51am How tdprp works Kaushik Hatua (238)
- Wed Nov 18 '15 6:24pm dipole moment Mihai Medeleanu (316)
- Sat Oct 31 '15 1:34am Some Questions on CI (GUGA) PeterP (321)
- Tue Oct 20 '15 9:23am Request to add Long Ranged Functionals... Siddheshwar Chopra (318)
- Fri Oct 16 '15 11:07am Reduce disk space for large MP2 jobs Yura Vishnevskiy (311)
- Wed Sep 23 '15 0:09am Can't freeze multiple bond lengths in GAMESS-US. Any ideas as to why? Mr. Cho (459)
- Sat Sep 19 '15 0:36am Some input file run while others refuse to run Adebayo A. Adeniyi (374)
- Tue Sep 15 '15 8:40pm MP2 geomerty oscillation Pavlo Solntsev (267)
- Thu Sep 3 '15 10:35pm Documentation updated Thomas Pijper (387)
- Thu Sep 3 '15 8:34pm Firefly version 8.1.1 is available for download Alex Granovsky (463)
- Wed Sep 2 '15 12:28pm Generation of NTOs... Siddheshwar Chopra (329)
- Mon Aug 31 '15 12:08pm Large CI calculations with Firefly Evge (267)
- Sun Aug 30 '15 0:50am (Relaxed) surface scan PeterP (372)
- Thu Aug 20 '15 12:21pm Differences between MCSCF and XMCQDPT2 results Panwang Zhou (403)
- Thu Aug 20 '15 10:56am fatal error in MP2 single point energy calculation Mridula Guin (283)
- Wed Aug 19 '15 3:23am IRC run: please, explain how to get result olgerdovich (356)
- 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 (320)
- Wed Aug 12 '15 6:39am FATAL: TOO MANY ITERATIONS IN CPKS!...In TDDFT Siddheshwar Chopra (285)
- Mon Aug 3 '15 8:22am A question about XMCQDPT2 Maksim Shundalau (356)
- Mon Aug 3 '15 6:52am TDDFT related error.... Siddheshwar Chopra (264)
- Thu Jul 30 '15 11:02pm Implementation of Plane wave basis set Rahul Singh (310)
- Wed Jul 29 '15 2:22pm TDPRP=.t. related question.... Siddheshwar Chopra (281)
- Mon Jul 27 '15 2:18pm Can small imaginary frequencies be ignored? Siddheshwar Chopra (345)
- Fri Jul 17 '15 8:33am Imaginary frequency Mridula Guin (406)
- Tue Jul 14 '15 8:41am Calculation of dielectric constant at Freq= 1KHz.. Help needed. Siddheshwar Chopra (308)
- Mon Jul 13 '15 1:37pm not enough memory David G. (331)
- 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 (322)
- Mon Jul 6 '15 1:51am Semi-empirical calculations in Firefly Franklin Chen (327)
- Sun Jul 5 '15 7:50pm (SOLVED, UPDATED) imaginary frequency along H-bond, how to get rid of it? olgerdovich (430)
- Sun Jul 5 '15 7:14pm How should one treat ET between singlet and doublet species? olgerdovich (278)
- Fri Jul 3 '15 1:45pm error while loading shared libraries: libmpich.so makhyoun (288)
- Fri Jul 3 '15 1:41pm firefly linked to openmpi-1.6.x makhyoun (269)
- Sat Jun 27 '15 6:09pm error while loading shared libraries: libmpich.so makhyoun (306)
- Thu Jun 25 '15 2:17am IRC for MEP calculation alexandra (293)
- Thu Jun 25 '15 0:08am Visualization of molecular orbitals Amir Nasser Shamkhali (330)
- Wed Jun 24 '15 10:29pm Run on more than one node makhyoun (284)
- Wed Jun 24 '15 8:47am Standard perormance test Alex Nest (280)
- Wed Jun 24 '15 0:03am Dynamic Reaction Coordinate alexandra (300)
- Fri Jun 19 '15 10:18pm Calculation of Deformation Density Arshad Mehmood (297)
- Tue May 19 '15 2:10pm *ERR* FM-19 FORMAT missing repeatable edit descriptor Yura Vishnevskiy (430)
- Mon May 18 '15 11:34am Batmaker for firefly Mridula Guin (339)
- Thu May 14 '15 6:57am Optical Absorption---> Is it possible to study DIRECTIONAL absorption using TDDFT? Siddheshwar Chopra (292)
- Thu May 7 '15 2:58pm Firefly can not calculate PCM using semiempirical method atthar (349)
- Sat May 2 '15 4:33pm I want to make clear about Solvation Free Energy atthar (331)
- Tue Apr 28 '15 1:16pm How do I analyze AIM from Firefly/PC-GAMESS output? atthar (373)
- Thu Apr 16 '15 7:32pm Conical Intersection Properties Dobromir Antonov Kalchevski (349)
- Sat Apr 11 '15 1:24pm Running punch file for incomplete calculation Amir Nasser Shamkhali (344)
- Fri Apr 10 '15 10:28am Documentation updated Thomas Pijper (356)
- Wed Apr 8 '15 4:42pm Debian doesn't see firefly810 tadeusz (348)
- Tue Apr 7 '15 3:13am I got negative frequency when i did semiempirical calculation using PM3 method atthar (354)
- Mon Apr 6 '15 8:56am Conical interestion Abhineet Agarwal (418)
- Sat Apr 4 '15 9:08pm CASSCF and basis set extrapolation Äîáðîìèð Àíòîíîâ Êàë÷åâñêè (372)
- Wed Apr 1 '15 1:32am linux installation error James Mao (358)
- Tue Mar 31 '15 2:20am Error in ECP input Amir Nasser Shamkhali (342)
- Thu Mar 26 '15 10:36am Problem in calculation of DFT energy for a single atom Amir Nasser Shamkhali (317)
- Wed Mar 18 '15 10:04am Why the MCSCF calculation drops the n orbital from active space? Panwang Zhou (357)
- Wed Mar 11 '15 10:46pm $RSTART related question Stepan (345)
- Tue Mar 3 '15 5:18am Finite field equation kaushik hatua (365)
- Wed Feb 25 '15 2:32pm 3 State conical intersection Abhineet Agarwal (375)
- Fri Feb 20 '15 0:14am Problem with getting the SCF to converge sepehr (545)
- Mon Feb 16 '15 5:25pm Transition dipole moments Siarhei (408)
- Sat Feb 14 '15 7:20am **** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS Siddheshwar Chopra (354)
- Mon Feb 9 '15 7:44pm Can not optimize geometry in MP2/aug-cc-pVDZ Alexander Vasyanin (363)
- Mon Feb 2 '15 11:54am Can we use FIREFLY for studying Hydrogen storage on nanosheets/flakes?? Siddheshwar Chopra (404)
- Fri Jan 30 '15 8:27am How to determine the most favourable adsorption site on a parent sheet.. Siddheshwar Chopra (357)
- Fri Jan 30 '15 2:42am Program to Generate $DATA for me, external basis sets Adam (369)
- Tue Jan 27 '15 11:00am POLYMER GEOMETRY OPTIMIZATION sepehr (370)
- Wed Jan 21 '15 5:07am SCF did not converge in the example system used by combo utility Lan Hua (385)
- Mon Jan 19 '15 2:12pm Calculation of complexation constant in water using firefly Enrico (394)
- Mon Jan 19 '15 11:53am Spin purification kaushik hatua (347)
- Tue Jan 13 '15 3:20pm cannot show the polarizability values Patrick SK Pang (362)
- Sat Jan 10 '15 9:36pm RO-B3LYP crashes at the first SCF cycle for radical-anions of H-NO2 and Me-NO2 olgerdovich (670)
- Fri Jan 9 '15 1:57am RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion olgerdovich (443)
- Thu Jan 8 '15 6:18am Physical interpretation of wave function kaushik hatua (360)
- Mon Jan 5 '15 4:46pm gamess installation on laptop AKHTAR ALI (425)
- Mon Jan 5 '15 12:59pm lennard jones potential calculation luca (415)
- Sun Jan 4 '15 8:29am Frozen more than 300 Cartesian coordinates during geometry optimization Patrick SK Pang (404)
- Fri Jan 2 '15 1:12pm Potential energy surface scan using Cartesian coordinates Patrick SK Pang (371)
- Wed Dec 24 '14 5:05am Geometry optimization using Cartesian coordinates Patrick SK Pang (387)
- Sat Dec 13 '14 5:46am FATAL: TOO MANY ITERATIONS IN CPKS! Patrick SK Pang (388)
- Fri Dec 12 '14 6:46pm Regarding usage of NONVDW... Siddheshwar Chopra (360)
- Tue Dec 9 '14 7:28pm 1,2-difluoro-ethane (Trans and Gauche energies). Mark Edgar (396)
- Tue Dec 9 '14 2:45pm Unable to get rid of ONE imaginary frequency... Siddheshwar Chopra (385)
- Sat Dec 6 '14 6:56am Is there a FIREFLY android App available? Siddheshwar Chopra (357)
- Fri Dec 5 '14 8:09am What should be the NZVAR value when symmetry is used....? Siddheshwar Chopra (371)
- Fri Nov 28 '14 4:40pm Simulation of Ag nanocluster. pratim (474) {1}
- Sat Nov 22 '14 0:09am Distance constraints Kevin (439)
- Fri Nov 21 '14 7:33am MCSCF transition moment kaushik hatua (381)
- Wed Nov 19 '14 4:03pm MCSCF symmetry problem SergeyKassel (368)
- Wed Nov 19 '14 7:00am unit of orbital energy in the firefly output Patrick SK Pang (350)
- Tue Nov 18 '14 11:20pm X+C Functional Pairings palma (372)
- Tue Nov 18 '14 6:57pm Performing a transition state calculation Kevin (413)
- Mon Nov 17 '14 5:52am Spin-free Exact Two-component Theory in Firefly ganymede (390)
- Tue Nov 11 '14 7:51pm FATAL ERROR: AUFBAU PRINCIPLE VIOLATION DETECTED for TDDFT Pavlo Solntsev (414)
- Sun Nov 2 '14 5:07pm Error in CIS calculation... Siddheshwar Chopra (402)
- Mon Oct 27 '14 11:15pm MRCI Maksim Shundalau (406)
- Wed Oct 29 '14 5:07pm Re: MRCI Alex Granovsky (407)
- Mon Nov 3 '14 3:58pm Re^2: MRCI Maksim Shundalau (349)
- Thu Nov 6 '14 1:25pm Re^3: MRCI Alex Granovsky (335)
- Thu Nov 6 '14 11:34pm Re^4: MRCI Maksim Shundalau (404)
- Tue Nov 11 '14 11:56am Re^5: MRCI Alex Granovsky (371)
- Tue Nov 11 '14 1:18pm Re^6: MRCI Maksim Shundalau (564)
- Tue Nov 11 '14 1:52pm Re^7: MRCI Alex Granovsky (367)
- Sun Dec 7 '14 1:43am Re^8: MRCI Maksim Shundalau (349)
- Wed Dec 10 '14 9:27pm Re^9: MRCI Alex Granovsky (350)
- Wed Oct 22 '14 12:49pm How to get the excited state properties printed in TDDFT output? Siddheshwar Chopra (511)
- Fri Oct 17 '14 10:07am Problem getting NEDA fragment converged Adebayo A. Adeniyi (427)
- Fri Oct 17 '14 7:58am Regarding the TDDFT state flipping feature.... Siddheshwar Chopra (443)
- Tue Oct 14 '14 10:12am Suggestion regarding addition of a feature to this discussion forum... Siddheshwar Chopra (425)
- Thu Oct 9 '14 1:55am RedOx reaction in skewed geometry environment (modeling via wstate variation). alex (428)
- Tue Sep 30 '14 9:10pm How to setup calculations for a twisted nanoribbon or bilayer graphene? Siddheshwar Chopra (456)
- Sat Sep 27 '14 3:19am Orbitals sorting with firefly alex (516)
- Sat Sep 27 '14 3:18am Is there any practical use of orbitals generated with NBO module? alex (599)
- Thu Sep 25 '14 10:08pm Large Frequency for First Vibrational Mode Owen Williams (379)
- Wed Sep 24 '14 2:56pm MCSCF orbital ordering TianY (383)
- Tue Sep 23 '14 12:21pm How to check for acceptance of Kasha's rule from TDDFT data...? Siddheshwar Chopra (390)
- Sun Sep 21 '14 2:31pm geometry optimization slow rms convergance glori (478)
- Thu Sep 18 '14 9:09pm FireFly bug in gvb/nbo for tripletes alex (557)
- Thu Sep 18 '14 1:03am mcscf in a protein environment alex (405)
- Wed Sep 17 '14 9:45am Help needed with the Transition density matrix determination and analysis.... Siddheshwar Chopra (366)
- Fri Sep 12 '14 6:16pm D4d symmetry in GAMESS SergeyKassel (439)
- Fri Sep 12 '14 1:07am share pls your NBO experience alex (407)
- Thu Sep 11 '14 7:21am Doubts regarding TDDFT calculations and excited state determination.... Siddheshwar Chopra (396)
- Wed Sep 10 '14 9:58pm GUI for Firefly Michael Kausch (530)
- Wed Sep 10 '14 3:19am MCSCF for a large system. alex (433)
- Tue Sep 9 '14 3:30pm Energy rises and oscillate at the end of optimization Oleg Levitskiy (381)
- Sat Sep 6 '14 3:01pm SCF has not converged guilherme (438)
- Wed Sep 3 '14 7:43pm Basis set Natalie (488)
- Tue Sep 2 '14 3:48pm hessian_asymmetry Richard (400)
- Mon Sep 1 '14 11:41am Oscillator strengths at SA-CASSCF level Anna Le (447)
- Sat Aug 30 '14 4:22pm state orders of XMCQDPT TianY (359)
- Wed Aug 27 '14 2:13pm XMCQDPT calculation, excited states in ISTSYM=2, CSFS-Problem Johannes (392)
- Tue Aug 26 '14 1:18pm Regarding the CITYP=TDDFT calculation for the excited state Siddheshwar Chopra (406)
- Sun Aug 24 '14 11:36pm Final release of Firefly version 8.1.0 is ready for your download Alex Granovsky (500)
- Thu Aug 21 '14 10:15pm enzyme modelling - entropy of a reaction and spin multiplicity alex (442)
- Thu Aug 21 '14 3:00pm Natural orbitals for SA-MCSCF TianY (374)
- Wed Aug 20 '14 3:06am DFT frequency calculation finishes as a single point Ivonne (412)
- Fri Aug 15 '14 9:17am Cheating with basis sets alex (440)
- Thu Aug 14 '14 7:17am Is CAMB3LYP and WB97XD implemented kaushik hatua (587)
- Sun Aug 10 '14 5:33am Stack backtrace problem guilherme (421)
- Sat Aug 9 '14 0:13am Updated documentation for Firefly 8.1.0 Thomas Pijper (469)
- Wed Aug 6 '14 9:02pm automatic removal of the bad shells alex (384)
- Wed Aug 6 '14 2:40pm Request to add non equilibrium Green's function (NEGF) based I-V characteristics calculations... Siddheshwar Chopra (395)
- Wed Aug 6 '14 8:22am visualize Firefly output files TianY (564)
- Mon Aug 4 '14 10:58am Constraints and IRC in Firefly Loic Joubert-Doriol (442)
- Sun Aug 3 '14 2:06am constraints with firefly alex (420)
- Fri Aug 1 '14 3:28am ISC error:Fatal error in DETDM2, error code = -3 Antonio Carlos Borin (418)
- Sat Jul 26 '14 8:48pm Spin-orbit coupling at DFT level TianY (434)
- Fri Jul 25 '14 9:12am Unable to understand the TDDFT obtained spectra.. Siddheshwar Chopra (483)
- Wed Jul 23 '14 3:56pm Final Release Candidate of Firefly version 8.1.0 is ready for testing Alex Granovsky (955)
- Tue Jul 22 '14 6:01pm Spin density from CASSCF in a cube file Pavlo Solntsev (487)
- Mon Jul 21 '14 9:29pm Arhenius Constant Rahul Singh (457)
- Mon Jul 21 '14 0:26am lattice energy guilherme (448)
- Fri Jul 18 '14 9:01am How to restart the TDDFT single point energy calculations? Siddheshwar Chopra (469)
- Fri Jul 18 '14 8:38am Regarding building of a cluster... Siddheshwar Chopra (434)
- Wed Jul 16 '14 1:20pm Firefly 8.1.0 rc2 is terminating on Linux mint 13.... Siddheshwar Chopra (405)
- Mon Jul 7 '14 7:47pm Application not staying open Lynn Schmitt (540)
- Mon Jul 7 '14 2:50pm Conical intersection search with multi-states average Anne Le (427)
- Fri Jul 4 '14 11:05am Clarification required in plotting DOS and IR spectra when SBKJC is used.. Siddheshwar Chopra (451)
- Tue Jul 1 '14 1:23pm Regarding using different functionals for TDDFT calculations Siddheshwar Chopra (466)
- Fri Jun 27 '14 2:04am Second Release Candidate of Firefly version 8.1.0 is ready for testing Alex Granovsky (768)
- Sun Jun 22 '14 5:57pm Tips needed to work with DNA related samples. Siddheshwar Chopra (574)
- Sun Jun 22 '14 1:59am Molecular Orbitals Stanislav (706)
- Mon Jun 16 '14 6:59pm Printing density matrix for a CI run James Mao (635)
- Thu Jun 12 '14 7:58pm Delocalized coordinates optimization with constrained Loic Joubert-Doriol (404)
- Wed Jun 11 '14 6:11pm Firefly 8.1.0,8.0.1 both are not working.... Siddheshwar Chopra (361)
- Wed Jun 11 '14 6:11pm Firefly 8.1.0,8.0.1 both are not working.... Siddheshwar Chopra (353)
- Wed Jun 11 '14 4:52pm MCSCF and XMCQDPT2: selection of CSFs, transition moments Michal P Krompiec (379)
- Tue Jun 10 '14 7:17pm Expensive Hessian Calculation Owen Williams (401)
- Sat Jun 7 '14 9:10pm Can't figure out how to find emission spectra of Benzene... Siddheshwar Chopra (406)
- Sat Jun 7 '14 3:36pm "SCF IS UNCONVERGED, TERMINATED NORMALLY" pejer (481)
- Fri Jun 6 '14 3:47pm Multiplicity problem with using ECP for Gd Mikhail Meshkov (463)
- Thu Jun 5 '14 9:13pm Can I study the effect of solvent dilution of my sample? Siddheshwar Chopra (403)
- Mon Jun 2 '14 3:08pm B2PLYP and TD-DFT Michal P Krompiec (450)
- Mon Jun 2 '14 2:21pm MC-SCF problem Michal P Krompiec (382)
- Sun Jun 1 '14 6:33pm Documentation for Firefly 8.1.0 Thomas Pijper (450)
- Sun Jun 1 '14 10:17am Separating dispersion and binding energy pejer (438)
- Sat May 31 '14 10:46am EXAMPLE09:MCQDPT calculations TianY (395)
- Thu May 29 '14 8:38pm An effect of $MCSCF iforb=.t. $END on SA-MCSCF Pavlo Solntsev (407)
- Tue May 27 '14 10:16am Getting wrong result for TiO2 HOMO-LUMO gap... Siddheshwar Chopra (407)
- Thu May 22 '14 0:42am Symmetry broken MO-s Pavlo Solntsev (540)
- Wed May 21 '14 6:11pm Error in Multiplicity and number of electrons Amir Nasser Shamkhali (541)
- Tue May 20 '14 3:22pm First release candicate of Firefly version 8.1.0 is ready for testing Alex Granovsky (846)
- Mon May 19 '14 8:54am Windows: Running FIREFLY in Safe mode is a good idea! Siddheshwar Chopra (588)
- Tue May 13 '14 12:04pm Regarding extraction of Thermochemistry calculations: Siddheshwar Chopra (561)
- Tue May 13 '14 11:50am glibc 2.19 on linux Daniil Bratashov (519)
- Sun May 11 '14 11:38am Problem with CI calculations Maksim Shundalau (400)
- Thu May 8 '14 3:48pm Need for fermi level correction to compare LUMO pejer (450)
- Wed May 7 '14 8:57am EVA desciptor Alisher (406)
- Tue May 6 '14 10:04am RHF vs ROHF in CPU TIME? Siddheshwar Chopra (464)
- Fri May 2 '14 10:20am Raman calculations: FIELD-FREE SCF CALCULATION DID NOT CONVERGE Vitaly (477)
- Thu May 1 '14 3:15pm Can we infer bond breaking from the DFT THERMOCHEMISTRY calculations Siddheshwar Chopra (563)
- Tue Apr 29 '14 11:34am Do we have to use more accurate basis set for TDDFT calculation? Siddheshwar Chopra (518)
- Tue Apr 29 '14 8:18am Help needed regarding "asynchronous file I/O","Real time data packing" etc. to boost computational speeds. Siddheshwar Chopra (492)
- Fri Apr 25 '14 10:59am TDDFT excited state optimization Andrii Kulinich (488)
- Wed Apr 23 '14 9:51pm IRC/MEP calculations without hessian Antonio Carlos Borin (541)
- Wed Apr 23 '14 3:52am Conical intersection searching with more than two averaged states Loic Joubert-Doriol (586)
- Mon Apr 21 '14 8:40am How to reduce memory constraints for DFT calculations of say 5th row above elements...? Siddheshwar Chopra (561)
- Sat Apr 19 '14 12:04pm fixing dihedral angles with IFZMAT Vitaly (515)
- Fri Apr 18 '14 7:24am Performance of CASSCF(15,15)... Pavlo Solntsev (493)
- Wed Apr 16 '14 10:49am Very weird HOMO-LUMO values for Silicon nanoclusters.. Siddheshwar Chopra (460)
- Tue Apr 15 '14 9:16pm MP2 - EFP Energy Rahul Singh (446)
- Tue Apr 15 '14 1:24pm FIREFLY based comments on speeds and accuracies of SBKJC vs 6-31G? Siddheshwar Chopra (445)
- Tue Apr 15 '14 5:05am Stack backtrace (Firefly 8.0.1 Linux mpich1 ssh) Vitaly (437)
- Sat Apr 12 '14 10:31pm Regarding basis sets for metal atoms... Siddheshwar Chopra (496)
- Fri Apr 11 '14 12:35pm Regarding FIREFLY-8.1.0 running speeds on Cluster with IntelMPI Siddheshwar Chopra (506)
- Tue Apr 8 '14 3:27am Failure in projecting lower to higher basis set pejer (516)
- Sat Apr 5 '14 3:12am "Error, orbital 504 is missing from reordering instructions" pejer (627)
- Tue Apr 1 '14 12:06pm Geometry optimization of First Excited state..... Siddheshwar Chopra (619)
- Tue Apr 1 '14 12:00pm How we can produce wavefunction file for CASINO program? Amir Nasser Shamkhali (474)
- Sun Mar 30 '14 10:51pm How much computational speed boost occurs for CALL64 and multi processors?? Siddheshwar Chopra (479)
- Sun Mar 30 '14 3:36pm The best dft method for TDDFT of C=O containing compounds Alisher (485)
- Thu Mar 27 '14 9:54pm How to find effective electronic coupling matrix element? pejer (526)
- Wed Mar 26 '14 10:55am Can we study Circular Dichroism using Firefly?? Siddheshwar Chopra (500)
- Wed Mar 26 '14 10:42am Can we find LUMO to HOMO transitions using Firefly-8.0.1? Siddheshwar Chopra (442)
- Tue Mar 25 '14 5:54pm extraction of data from output files Michal P Krompiec (700)
- Tue Mar 25 '14 1:48pm Unusual error in MECI optimization Dmitry Morozov (713)
- Sat Mar 22 '14 9:37am Is there a script or any package to extract valuable data from Firefly output file?? Siddheshwar Chopra (434)
- Wed Mar 19 '14 8:55am Do we need separate registration keys for different Firefly-8.0.1 binaries?? Siddheshwar Chopra (494)
- Fri Mar 14 '14 3:06pm Firefly-8.0.1 is not running on system with Intel MPI... Siddheshwar Chopra (504)
- Thu Mar 13 '14 4:41pm Dependency of SCF convergence on CPU type Yura Vishnevskiy (440)
- Tue Mar 11 '14 1:25pm Is TOTAL FREE ENERGY IN SOLVENT (in a PCM energy calculation run output) really total? Tatiana Alieva (646)
- Tue Mar 11 '14 12:55pm Negative nuclei repulsion energies in DPCM energy calculation Tatiana Alieva (536)
- Mon Mar 10 '14 10:48am Basis set for Solvent calculation with Cavity Radius Modification taherkhani (536)
- Mon Mar 10 '14 10:42am Basis set for Solvent calculation with Cavity Radius Modification, taherkhani (595)
- Thu Mar 6 '14 6:40pm First beta version of Firefly 8.1.0 is ready for testing Alex Granovsky (1799)
- Thu Mar 6 '14 6:38pm Starting virtual orbitals for MCSCF Pavlo Solntsev (559)
- Thu Mar 6 '14 10:28am Tips to run Docking/ doping Calculations using Firefly-8.0.1 Siddheshwar Chopra (425)
- Mon Mar 3 '14 11:21am Problem with Hessian and TDDFT calculations.. Siddheshwar Chopra (487)
- Mon Mar 3 '14 8:33am Geometry optimization in two dimensions pejer (439)
- Fri Feb 28 '14 5:43pm Solvent calculation with Cavity Radius Modification taherkhani (522)
- Wed Feb 26 '14 3:35pm Regarding TDDFT calculations...... Siddheshwar Chopra (567)
- Tue Feb 25 '14 12:02pm What all information could be derived from running Molecular Mechanics calculations?? Siddheshwar Chopra (482)
- Sat Feb 22 '14 7:21am all component in single job kaushik hatua (512)
- Tue Feb 18 '14 7:25pm Slow convergence of geometry optimization using PCM Tatiana Alieva (583)
- Mon Feb 17 '14 5:56pm Creating higher basis set orbitals from the lower level basis set orbitals pejer (507)
- Sat Feb 15 '14 10:47am Firefly-8.0.1 is not using all the cores of processor... Siddheshwar Chopra (565)
- Thu Feb 13 '14 5:48pm ** this message has been deleted ** anna (29)
- Thu Feb 13 '14 6:33am solvent effect David G. (575)
- Thu Feb 13 '14 0:25am Firefly equivalent to ISPHER option of GAMESS-US Bernhard Dick (586)
- 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 (492)
- 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 (449)
- Sun Feb 9 '14 3:01am How to calculate spherical radius of solute for Onsager (SCRF) model? Amir Nasser Shamkhali (601)
- 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 (582)
- Mon Feb 3 '14 9:01pm Relativistic and non-relativistic basis sets. Pavlo Solntsev (515)
- Fri Jan 31 '14 11:14am Firefly 8.0.1 MPICH-1 Linux Version is giving error. Siddheshwar Chopra (564)
- Tue Jan 28 '14 9:36pm Problems with running Linux/MPICH2 version of Firefly 8.0.1 Mikhail Pozharov (528)
- Fri Jan 24 '14 6:54pm cant install in linux kaushik hatua (551)
- Thu Jan 23 '14 9:33pm MCSCF interpretation Pavlo Solntsev (576)
- Sun Jan 19 '14 9:12pm excited states of a diatomic molecule David G. (535)
- Wed Jan 15 '14 9:01pm CIS-NO Pavlo Solntsev (543)
- Wed Jan 15 '14 10:02pm Re: CIS-NO Alex Granovsky (611)
- Wed Jan 15 '14 7:27pm Using Firefly.8.0.0 in 2014 Loic Joubert-Doriol (566)
- Wed Jan 15 '14 10:32am Different results of SA-MCSCF calculations between Firefly 8.0 and 8.0.1 Panwang Zhou (539)
- Sat Jan 11 '14 12:51pm Password is not working Alexey Terent'ev (586)
- Fri Jan 10 '14 0:08am Firefly 8.0.1 documentation Thomas Pijper (672)
- Tue Jan 7 '14 1:51am Error - OPTIMIZATION ABORTED -- GRADIENT OUT OF RANGE (EFP with water) Rahul Singh (640)
- Sat Jan 4 '14 6:10pm Updated cc-pVxZ basis sets ready for download Slawomir Janicki (636)
- Sat Jan 4 '14 2:46pm NBO + B2PLYP David G. (577)
- Fri Jan 3 '14 12:44pm How to assign different Basis sets to different atoms? Siddheshwar Chopra (563)
- Thu Jan 2 '14 10:19pm Error in energy calculation with 8.0.1 (SOLVED) Ivan Fedyanin (550)
- Wed Jan 1 '14 3:09pm Firefly version 8.0.1 has been released to public January 1, 2014 Alex Granovsky (539)
- Tue Dec 31 '13 6:28pm Crash with state-specific gradients in MCSCF Bernhard Dick (511)
- Tue Dec 31 '13 12:41pm density convergence David G. (516)
- Tue Dec 24 '13 4:19pm Option AIMPAC does not seem to work Vyacheslav (573)
- Sat Dec 21 '13 7:42am Broken-symmetry HF and DFT. Pavlo Solntsev (608)
- Fri Dec 20 '13 9:05am About PCM in Firefly Panwang Zhou (525)
- Thu Dec 19 '13 8:02pm Script to run FF Pavlo Solntsev (521)
- Thu Dec 19 '13 5:20pm Delaying switching to NR method Slawomir Janicki (458)
- Thu Dec 19 '13 2:14am Command line not accepting parentheses in basis set library name Slawomir Janicki (480)
- Thu Dec 12 '13 8:07pm Problem with MRMP2/XMCQDPT2 Matthieu Sala (645)
- Sat Dec 7 '13 2:30am MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 guilherme (783)
- Fri Dec 6 '13 4:08pm Poor SCF convergence with re-read orbitals Slawomir Janicki (635)
- Fri Dec 6 '13 0:14am Calculate of TDDFT guilherme (560)
- Thu Dec 5 '13 2:52am Abort in MP2 gradients Slawomir Janicki (571)
- Wed Dec 4 '13 8:00pm InfiniBand and 32/64-bit library Pavlo Solntsev (557)
- Mon Dec 2 '13 7:51am ILLEGAL BASIS FUNCTION REQUESTED Siddheshwar Chopra (568)
- Sat Nov 30 '13 10:47pm Problems with hessian guilherme (576)
- Fri Nov 29 '13 3:43am NBO 6.0 Masoud Nahali (734)
- Thu Nov 28 '13 7:53pm Any experience with cc-pV5Z without h-functions for 2nd row elements? Slawomir Janicki (522) {1}
- Thu Nov 28 '13 3:34am Error with SODIIS=.T. Slawomir Janicki (637)
- Sun Nov 24 '13 3:44am Are explicit correlation MP2 methods available in Firefly? Slawomir Janicki (595)
- Sun Nov 24 '13 3:37am New external libraries with correlation consistent basis set available Slawomir Janicki (774)
- Sat Nov 23 '13 6:36pm SCF convergency in UHF-DFT mode Alex Nest (593)
- Thu Nov 21 '13 7:19am Error: GRADIENT IS AVAILABLE ONLY FOR RHF MP2 RUNS Leira Ruth A. F. (579)
- Thu Nov 21 '13 1:21am p4_error: semget failed for setnum 0 guilherme (746)
- Thu Nov 14 '13 3:26pm Help regarding and software for building Quantum dots Siddheshwar Chopra (610)
- Wed Nov 13 '13 6:30pm Firefly documentation update Thomas Pijper (635)
- Thu Oct 24 '13 5:36pm New Firefly's external basis set library files available Alex Granovsky (814)
- Thu Oct 24 '13 3:32pm Cube output is not being generated Arshad Mehmood (700)
- Tue Oct 22 '13 7:59am IS SCDFT CALCULATION POSSIBLE WITH FIREFLY8? Siddheshwar Chopra (675)
- Mon Oct 21 '13 9:16am Memory allocation problem of XMCQDPT2 in Firefly8 Panwang Zhou (765)
- Sat Oct 19 '13 0:31am Orbital projection after MCSCF and XMCQDPT2 procedure. Loic Joubert-Doriol (850)
- Thu Oct 17 '13 5:35pm MEP (mininum energy paths) calculations Antonio Carlos Borin (652)
- Wed Oct 16 '13 0:04am noncollinear spin polarization Masoud Nahali (532)
- Fri Oct 11 '13 5:59pm Firefly 8.0.0 and MVAPICH2 Thomas Pijper (661)
- Tue Oct 8 '13 6:04pm Problem in CPCM geometry optimization Arshad Mehmood (661)
- Fri Oct 4 '13 9:38pm conical intersections Antonio Carlos Borin (617)
- Wed Oct 2 '13 3:46pm Firefly documentation updated Thomas Pijper (599)
- Mon Sep 30 '13 9:44am ERROR: BAD DELOCALIZED COORDINATES GENERATED!!!, Siddheshwar Chopra (834)
- Sat Sep 28 '13 8:56am State-averaged CIS orbitals lello (656)
- Fri Sep 27 '13 7:48pm Error: Fatal spin purity violation! lello (637)
- Fri Sep 27 '13 4:29pm how to use parallel run the work aiyixin (643)
- Fri Sep 27 '13 3:17pm it takes so long, when will it will converge? aiyixin (683)
- Thu Sep 26 '13 10:18am geometry optimization for RESP aiyixin (706)
- Wed Sep 25 '13 4:35pm conical intersection Antonio Carlos Borin (713)
- Wed Sep 25 '13 4:09am geometry optimization for RESP aiyixin (670)
- Mon Sep 23 '13 9:53am BP86 and TDDFT CODE, Fractional Atomic Coordinates Arshad Mehmood (640)
- Sun Sep 22 '13 7:33pm XMCQDPT2 wavefunction Matthieu Sala (594)
- Fri Sep 20 '13 5:42pm Problem in Geometry optimization Arshad Mehmood (626)
- Sun Sep 15 '13 5:48pm openmpi-1.6.4 and mpich2 Antonio Carlos Borin (741)
- Sat Sep 14 '13 3:52pm AVX, OpenCL, CUDA, FPGA SergeyKrupin (798)
- Sat Sep 14 '13 3:08pm firefly8_linux_mpich2 Antonio Carlos Borin (723)
- Fri Sep 13 '13 8:59pm Yes, actually download links work SergeyKrupin (616)
- Fri Sep 13 '13 11:06am Downloads link is not accessible SergeyKrupin (629)
- Mon Sep 9 '13 8:09am SAMPLE IS NOT GETTING OPTIMIZED AT ALL... Siddheshwar Chopra (829)
- Thu Sep 5 '13 10:38pm Binding energy taherkhani (1297)
- Thu Sep 5 '13 3:43pm New major Firefly version 8.0.0 has been released to the public September 5, 2013 Alex Granovsky (701)
- Tue Sep 3 '13 11:11pm CUDA Documentation Äîáðîìèð Àíòîíîâ Êàë÷åâñêè (751)
- Sun Sep 1 '13 8:38pm scf problem David G. (603)
- Sat Aug 24 '13 11:58am WRONG ECP David G. (585)
- Thu Aug 22 '13 2:51pm Calculation of NBO Charges Amir Nasser Shamkhali (604)
- Sun Aug 18 '13 11:54pm creation of wfn file Amir Nasser Shamkhali (694)
- Thu Aug 15 '13 6:29pm to write the optimized geometry in a separate file Alisher (708)
- Sat Aug 10 '13 6:13pm Plot orbitals Antonio Carlos Borin (723)
- Wed Aug 7 '13 1:09pm Problem during the $cphf calculation Alexey Markin (732)
- Wed Aug 7 '13 1:45am Workshop on Sustainable Software for Science: Practice and Experiences Alex Granovsky (825)
- Tue Aug 6 '13 5:51pm DFT Functionals: what is the one most similar to the M062x? Enrico (918)
- Thu Jul 18 '13 4:14pm THERE ARE ATOMS LESS THAN 0.100 APART Masoud Nahali (773)
- Thu Jul 18 '13 2:56pm HOW TO ADD AN ELECTRON TO A SHEET...AND STUDY ITS INTERACTION WITH A FOREIGN MOLECULE..?? Siddheshwar Chopra (680)
- Mon Jul 15 '13 1:32pm Fatal error : not enough memory to perform the requested task! Siddheshwar Chopra (740)
- Sat Jul 13 '13 12:16pm How can i optimize crystal structure. K Chaitanya (672)
- Tue Jul 9 '13 10:54pm Terminated normally but incomplete output Leira Ruth A. F. (690)
- Fri Jul 5 '13 10:19am ERROR: BAD DELOCALIZED COORDINATES GENERATED!!! Siddheshwar Chopra (1232)
- Wed Jun 26 '13 2:08pm 'Abnormal Energy' obtained in MP4 single point energy calculation Xaiza (844)
- Wed Jun 26 '13 11:25am How to calculate thermodynamical variables w.r.t. External Magnetic field variation?? Siddheshwar Chopra (644)
- Mon Jun 24 '13 2:15pm How to Calculate magnetic properties using Firefly Manoj Kumar Sharma (697)
- Sun Jun 23 '13 2:24am Updated Firefly v. 8.0.0 binaries Alex Granovsky (725)
- Sat Jun 22 '13 12:02pm CALCULATIONS in SOLUTION model cielP (633)
- Mon Jun 17 '13 12:20pm Transition dipole moment between excited states Corentin Poidevin (760)
- Sat Jun 15 '13 7:29am An inquiry about GDIIS Leira Ruth A. F. (714)
- Fri Jun 14 '13 11:00am Can we calculate Frequency dependent dielectric constant of any sample? Siddheshwar Chopra (625)
- Thu Jun 6 '13 11:24pm Very time consuming job with 8 cores +HTT Fumihito Mohri (809)
- Thu Jun 6 '13 3:18pm IRC FORWRD Problem Yura Vishnevskiy (671)
- Fri May 31 '13 8:14pm How to locate the density of states information in o/p file?? Siddheshwar Chopra (715)
- Fri May 31 '13 8:09pm Is there a single command to run HESSIAN+RAMAN? Siddheshwar Chopra (728)
- Mon May 27 '13 10:31pm Output of the gradients during CI optimization Julia Endicott (701)
- Mon May 27 '13 10:25pm MCSCF + PCM lello (844)
- Mon May 27 '13 9:07pm Write all virtual orbitals to PUNCH file for MCSCF calculation Julia Endicott (695)
- Mon May 27 '13 2:26am SCF cannot converge for B3LYP optimization of CoO cluster Jia Huo (701)
- Fri May 24 '13 0:52am How to check atom sp-character from output file Leira Ruth A. F. (670)
- Tue May 21 '13 10:09am Windows 7 is hibernating when FIREFLY is running.... Siddheshwar Chopra (671)
- Mon May 20 '13 1:35pm Updated Firefly v. 8.0.0 binaries Alex Granovsky (718)
- Fri May 17 '13 5:29pm AIMPAC problem (Firefly 8.0.0 RC, April 10, 2013) Anton Cherkasov (738)
- Fri May 17 '13 4:15pm orbital selection for active space. natural orbitals and cityp=aldet/guga Solntsev Pasha (740)
- Wed May 15 '13 10:55pm Problems with SA-MCSCF Geometry optimization lello (636)
- Wed May 15 '13 5:05pm ISPIN filter for doublet states lello (715)
- Wed May 15 '13 12:04pm Can we restart an improperly shut down calculation??? Siddheshwar Chopra (665)
- Tue May 14 '13 2:51pm Punch virtual orbitals when RUNTYPE=OPTIMIZE lello (696)
- Wed May 8 '13 11:50am Discontinuous energy curve from XMCQDPT2 results Panwang Zhou (741)
- Wed May 8 '13 2:54am pbs file for a workstation ! Masoud Nahali (782)
- Thu May 2 '13 9:16pm What properties can be extracted from TEMPERATURE dependent thermodynamical properties??? Siddheshwar Chopra (781)
- Thu May 2 '13 3:13pm How to go about the ODD number of electron configuration? Siddheshwar Chopra (726)
- Mon Apr 22 '13 4:31pm MP4(STDQ) with CUDA Ivan Fedyanin (745)
- Sun Apr 21 '13 9:56pm Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Siddheshwar Chopra (775)
- Sat Apr 20 '13 9:34pm HOMO-LUMO GAP CALCULATION DOUBT.... Siddheshwar Chopra (895)
- Tue Apr 16 '13 7:02pm geometry optimization of the first excited state of the CH2NH2 free radical Patrick SK Pang (793)
- Mon Apr 15 '13 4:18pm Initializing global P2P interface... init 3 failed Anton Cherkasov (829)
- Sat Apr 13 '13 11:02am CIS / spin multiplicity of ground state not equal to 1 Patrick SK Pang (788)
- Thu Apr 11 '13 4:03pm PES error: NOT ENOUGH PRIMITIVE INTERNAL COORDINATES Patrick SK Pang (576)
- Mon Apr 8 '13 11:05pm Some problems with Windows HPC 2008 Cluster (MSMPI) Roman Kroik (1160)
- Sun Mar 31 '13 6:46pm Problem with SCF after couple steps of geometry optimization Solntsev Pasha (728)
- Thu Mar 28 '13 4:06pm Freezing of torsion and out-of-plane angles. Khimich (694)
- Wed Mar 27 '13 7:05pm Excited state CASSCF dipole moments Matthieu Sala (699)
- Wed Mar 27 '13 3:37pm Firefly 8 Antonio Carlos Borin (936)
- Tue Mar 26 '13 4:02pm "Fatal error in MEMCI" while starting (16,16) or larger AS in CASSCF Roman Kroik (691)
- Mon Mar 25 '13 1:42pm Bug under OS Windows Server 2012 Vyacheslav (810)
- Wed Mar 13 '13 5:49pm Inconsistency in MP2 output? Pedro Silva (702)
- Wed Mar 13 '13 5:00pm The 80 char per line limit Joao Rosa (618)
- Wed Mar 13 '13 12:10pm Firefly's parallel calculation: can't get fully CPU load Alexey (698)
- Tue Mar 12 '13 5:54pm visualisation molecular orbitals calculated by pm3 romm (730)
- Fri Mar 8 '13 1:12am XMCQDPT2 and MRMP2 for ground state calculations Thomas (794)
- Wed Mar 6 '13 1:00am Firefly on many nodes using MPI Ilia Solov'yov (692)
- Sat Mar 2 '13 3:23pm Averaging states of different symmetries in the same run Antonio Carlos Borin (903)
- Thu Feb 28 '13 11:56pm Some news concerning release of Firefly v. 8.0.0 Alex Granovsky (769)
- Tue Feb 26 '13 10:21pm Excited states of different symmetries in the same input Antonio Carlos Borin (706)
- Fri Feb 22 '13 2:52pm Is it possible to get HOMO-LUMO gap for a set of Temperature changes?? Siddheshwar Chopra (653)
- Thu Feb 21 '13 3:27pm spherical , spherical basis sets Antonio Carlos Borin (759)
- Mon Feb 18 '13 4:01pm Wrong excitation energies at MCSCF and XMCQDPT levels Antonio Carlos Borin (842)
- Thu Feb 14 '13 4:56pm An error with Firfly8-TDDFT Fumihito Mohri (827)
- 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 (661)
- Thu Feb 7 '13 12:58pm Can we perform SIMULATED ANNEALING IN FIREFLY8??? Siddheshwar Chopra (679)
- Wed Feb 6 '13 10:56am How to get rid of Imaginary Frequencies..... Siddheshwar Chopra (682)
- Wed Feb 6 '13 10:48am two or more basis sets in calculation Patrick SK Pang (661)
- Mon Feb 4 '13 12:41pm Is there a Simple way to know HOMO-LUMO gap? Siddheshwar Chopra (826)
- Mon Feb 4 '13 1:11am generating charge density maps in TDDFT Jonas Baltrusaitis (688)
- Sun Feb 3 '13 1:18am PC-GAMESS to Generate *47 files Franklin Chen (768)
- Sat Feb 2 '13 3:48am CPU utilization and possibility of running MP2 optimization for larger system using FF 8.0 Jia Huo (645)
- Wed Jan 30 '13 7:27pm Firefly on Amazon EC2 with StarCluster SashaS (632)
- Wed Jan 30 '13 6:40am What is XDLB? Siddheshwar Chopra (643)
- Mon Jan 28 '13 3:15pm CUDA and XMCQDPT2. Is it reasonable to use? Roman Kroik (716)
- Fri Jan 25 '13 5:33pm We are back online! Alex Granovsky (667)
- Wed Jan 16 '13 0:28am MacMolPlt 7.4.4 Masoud Nahali (757)
- Tue Jan 15 '13 9:18pm Wrong CRC in ff8_rc38_linux.rar Daniil Bratashov (689)
- Tue Jan 15 '13 7:39pm Query Regarding CORRELATION CONSISTENT BASIS SETS.. Siddheshwar Chopra (845)
- Tue Jan 15 '13 0:50am Error: ILLEGAL GENERAL BASIS FUNCTION REQUESTED Diver (1326)
- Fri Jan 11 '13 3:22pm Direct SCF vs conventional SCF Denis Zavelev (781)
- Thu Jan 10 '13 3:29pm A problem about Mayer bond order jinzhao (767)
- Thu Jan 10 '13 12:50pm CPU vs CUDA in DFT computations (new workstation choice) Denis Zavelev (1153)
- Tue Jan 8 '13 7:29am How to speed up the HESSIAN calculations Siddheshwar Chopra (787)
- Sun Jan 6 '13 5:20pm $ECP format Masoud Nahali (632)
- Sun Jan 6 '13 10:41am Memory problem of XMCQDPT2 Panwang Zhou (750)
- Fri Jan 4 '13 6:08pm Input format Karsten (634)
- Thu Jan 3 '13 0:51am negative bond order ! Masoud Nahali (1023)
- Wed Jan 2 '13 12:31pm ERROR:**** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... **** Siddheshwar Chopra (1861)
- Wed Jan 2 '13 11:31am ERROR:::: Has No exponent Definition... Siddheshwar Chopra (699)
- Tue Jan 1 '13 4:00pm Firefly version 8.0.0 RC build # 7583 was posted today on the beta-test pages Alex Granovsky (878)
- Tue Jan 1 '13 11:43am Error message on Firefly8 Siddheshwar Chopra (887)
- Sat Dec 29 '12 5:09pm A problem in PCM/TDDFT (B3LYP1) Calculation Arshad Mehmood (811)
- Thu Dec 27 '12 2:52pm Can we determine Electrical Conductivity of Molecules? Siddheshwar Chopra (745)
- Thu Dec 27 '12 9:50am Adding the coordinates from the first Optimization run to the next calculation..... Siddheshwar Chopra (662)
- Tue Dec 25 '12 4:17pm A Problem with 2D PES scan Yura Vishnevskiy (1165)
- Mon Dec 24 '12 8:10pm Adding Z-Matrix Input to FIREFLY8... Siddheshwar Chopra (741)
- Mon Dec 24 '12 5:55am How to remove imaginary frequency in Firefly? Panwang Zhou (791)
- Fri Dec 21 '12 5:15pm geometry optimization in the presence of electric field Patrick SK Pang (842)
- Thu Dec 20 '12 11:43pm XMCQDPT2 and optimization through a numerical gradient Roman Kroik (594)
- Thu Dec 20 '12 6:27am How to use adjoining/remote computer's resources to share my program load? Siddheshwar Chopra (696)
- Thu Dec 20 '12 Error: Failure to locate stationary point. Too many steps taken.. Siddheshwar Chopra (765)
- Wed Dec 19 '12 4:45pm XMCQDPT2 dipoles, oscillator strengths and charge analysis Matthieu Sala (755)
- Wed Dec 19 '12 12:14pm *** ERROR, ILLEGAL POINT GROUP=D6H CHOSEN. In Coronene molecule Siddheshwar Chopra (768)
- Tue Dec 18 '12 11:04pm Program Terminate Because of Fatal Error Farid (676)
- Tue Dec 18 '12 8:10am About MCSCF Frequency Panwang Zhou (738)
- Mon Dec 17 '12 2:33pm Firefly8 on WEindows7...Virtual memory help needed. Siddheshwar Chopra (694)
- Mon Dec 17 '12 2:05pm Is there a way to guess the symmetry of a cluster/molecule? Siddheshwar Chopra (731)
- Wed Dec 12 '12 11:49am Pressure used for the thermochemical property calculation Patrick SK Pang (786)
- Wed Dec 12 '12 9:35am VCD, VROA, ECD, ORD Serg (950)
- Wed Dec 12 '12 0:43am DFT functionals - B3lyp* or OPBE Marcos Ribeiro (683)
- Tue Dec 11 '12 7:14am Can/ how to discard AOINTS File before every new calculation? Siddheshwar Chopra (701)
- Mon Dec 10 '12 4:56pm Can molecular dynamics calculations run in firefly8? Siddheshwar Chopra (660)
- 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 (702)
- Sun Dec 9 '12 2:07am Optimization and NBO Calculation Masoud Nahali (645)
- 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 (840)
- Sat Dec 8 '12 12:48pm How to change the default pressure to other values in the Hessian calculaton? Patrick SK Pang (744)
- Sat Dec 8 '12 0:33am Firefly 8 and GPU support Joseph (786)
- Thu Dec 6 '12 3:32pm firefly ended abnormally in MCSCF run Mikhail (654)
- Thu Dec 6 '12 1:10pm Are there any Specific basis sets for ions? Siddheshwar Chopra (582)
- Tue Dec 4 '12 8:47pm Solvation models and COSMO in Firefly 8 Fabian (928)
- Tue Dec 4 '12 12:23pm A correct way to avoid orbital reordering after SCF convergence Ivan Fedyanin (718)
- Tue Dec 4 '12 6:57am Information regarding FIREFLY8 on Windows7... Siddheshwar Chopra (663)
- Sun Dec 2 '12 3:38pm How to write a single BATCH file to run multiple batch files? Siddheshwar Chopra (610)
- Sun Dec 2 '12 11:29am NOREG Patrick SK Pang (652)
- Tue Dec 4 '12 0:11am Re: NOREG Alex Granovsky (822)
- Sat Dec 1 '12 7:58am firefly Gomathi (587)
- Sat Dec 1 '12 4:24am Free Software for reading the PES calculation Patrick SK Pang (691)
- Fri Nov 30 '12 8:56pm Firefly crashes under Windows 7 but not XP Howard Leo (575)
- Thu Nov 29 '12 9:41am Use of Firefly: Dr. Siddheshwar Chopra (613)
- Wed Nov 28 '12 9:58pm Regarding firefly working on i3 processor Dr. Siddheshwar Chopra (582)
- Wed Nov 28 '12 4:55am Geometry optimization of excited transtition state using CIS Patrick SK Pang (629)
- Sat Nov 24 '12 7:52pm CIS first excited state input Patrick SK Pang (646)
- Sat Nov 24 '12 7:21am CIS(D) input examples for excited state calculation Patrick SK Pang (614)
- Sun Nov 18 '12 9:34am Limitation CASSCF/Aldet? Solntsev Pasha (967)
- 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 (734)
- Sat Nov 17 '12 0:39am Out of memory Sergey Matveev (700)
- Fri Nov 16 '12 6:50am Abnormal termination during searching transition state Patrick SK Pang (1277)
- 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 (668)
- 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 (646)
- Sat Nov 10 '12 3:40pm from Small to Large Basis set Diver (1148)
- Sat Nov 10 '12 2:48pm PCM/TDDFT Help Arshad Mehmood (654)
- Fri Nov 9 '12 7:00am Runing Firefly8 Serg (822)
- Wed Nov 7 '12 2:06pm Firefly v. 8.0.0 RC 34 build # 7450 is available for testing Alex Granovsky (715)
- Wed Nov 7 '12 8:42am Conical Interaction Optimization Problem Panwang Zhou (671)
- Thu Nov 1 '12 8:11pm coord=zmat and coord=unique in xmcqdpt2 input lead to different results Valentin Monev (782)
- Thu Nov 1 '12 2:11am dynamical reaction coordinate Masoud Nahali (684)
- Sun Oct 28 '12 6:49pm optimization of separate molecules connecting to each other Masoud Nahali (704)
- Mon Oct 22 '12 7:55am About NSTATE, WSTATE and AVECOE in XMCQDPT2 Panwang Zhou (850)
- Mon Oct 22 '12 1:00am COORD=CART Pierre TOMASINI (737)
- Fri Oct 19 '12 3:52pm Error 0x00000040 (Unable to create/chdir to temporary working directory) Firefly 7.1.G/Linux/MPICH2 Denis Zavelev (1182)
- Mon Oct 15 '12 7:49pm a tutorial on how to select orbitals for active space using Firefly Valentin Monev (896)
- Thu Oct 11 '12 7:11pm Preprocessing problem Solntsev Pasha (751)
- Wed Oct 10 '12 11:34pm Firefly v. 8.0.0 RC 33 build # 7420 is available for testing Alex Granovsky (873)
- Wed Oct 10 '12 4:21pm Interpreting thermochemical output Adebayo A. Adeniyi (1368) {2}
- Mon Oct 8 '12 6:46pm Minimum number of NSTATE required in MCSCF calculation Patrick SK Pang (746)
- Mon Oct 8 '12 6:33pm MCSCF calculation with and without state averaging / merits and drawbacks Patrick SK Pang (667)
- Fri Oct 5 '12 7:58pm MCQDPT *** ERROR *** IN PARALLEL MODE *** ERROR *** Patrick SK Pang (666)
- Fri Oct 5 '12 1:26pm Numerical gradients and CASSCF/XMQDPT2 Thomas (666)
- Wed Oct 3 '12 4:53pm NBO in Firefly Serge Pisarev (718)
- Wed Oct 3 '12 2:20pm Problem of charge and multiplicity in mp2 calculation Adebayo A. Adeniyi (682)
- Wed Oct 3 '12 12:11pm FOOF torsional potential Alexey Nikitin (665)
- Tue Oct 2 '12 6:59am Some questions about MCQDPT theory Solntsev Pasha (633)
- Tue Oct 2 '12 1:30am Morokuma calculations James Mao (614)
- Mon Oct 1 '12 1:02pm interaction between an electric field of circularly polarized light and a molecule Patrick SK Pang (696)
- Sun Sep 30 '12 12:58pm Firefly v. 8.0.0 RC 32 build # 7398 is available for testing Alex Granovsky (665)
- Sat Sep 29 '12 12:20pm Molecule dissociation Serzhan (706)
- Fri Sep 28 '12 11:21am mp2 calculation and memory problem. samback (801)
- Fri Sep 28 '12 10:21am 2D Relaxed Surface Scan with MCSCF and XMCQDPT2 Panwang Zhou (854)
- Thu Sep 27 '12 5:26am basis specification for each atom samback (658)
- Wed Sep 26 '12 11:04am Start Orbitals for MCSCF Panwang Zhou (666)
- Tue Sep 25 '12 9:57am Lack of force constants for bending vibrations in the output file Vyacheslav (612)
- Thu Sep 20 '12 4:23pm regression in B3LYP with rc30/rc31 Daniil Bratashov (655)
- Thu Sep 20 '12 2:13pm Firefly v. 8.0.0 RC 31 build # 7346 is available for testing Alex Granovsky (853)
- Mon Sep 17 '12 4:21pm MAXIMUM RESPONSE ERROR and restart / analytic Hessian calculation-solver=DIIS Patrick SK Pang (712)
- Mon Sep 17 '12 3:21pm Firefly v. 8.0.0 RC 30 build # 7341 is available for testing Alex Granovsky (675)
- Sun Sep 16 '12 7:15am MP2 Natural orbitals for non RHF? Solntsev Pasha (835)
- Sat Sep 15 '12 1:46pm Speeding up ALTTRF during XMCQDPT2 calculations Thomas (853)
- Wed Sep 12 '12 5:49pm Some more news for beta-testers Alex Granovsky (651)
- 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 (615)
- Fri Sep 7 '12 3:25pm Error concerning " FAILURE TO LOCATE STATIONARY POINT" Danas (678)
- Fri Sep 7 '12 10:39am Firefly8 parallel (MPICH) does not work - SOLVED Dmitry (790)
- Tue Sep 4 '12 7:19pm Insufficient memory in analytic Hessian calculation Patrick SK Pang (615)
- Sun Sep 2 '12 7:20pm Interstate crossing in FIREFLY Diver (781)
- Fri Aug 31 '12 9:53pm $smp, $p2p,... parallel options for Firefly 8 Pablo Vitoria (738)
- Fri Aug 31 '12 3:32pm Very strange UHF Chlorine energy obained by Firefly under cc-PV5Z basis ganymede (759)
- Thu Aug 30 '12 3:24pm Some news on public beta test program, Firefly version 8.0.0 RC Alex Granovsky (681)
- Wed Aug 29 '12 7:37pm CUDA Runtime Extension Error? Farid (837)
- Wed Aug 29 '12 4:12am P2P interface library error Farid (755)
- Mon Aug 27 '12 8:09pm CASSCF with ECP signal 11 problem Solntsev Pasha (780)
- Mon Aug 27 '12 5:37pm AMD Bulldozer keywords/settings Chrisof Holzer (763)
- Sat Aug 18 '12 5:49pm Raman tensor and raman activity calculation Siarhei (969)
- Thu Aug 16 '12 10:36pm Trying to run firefly on 550TiNvidia GPU Eduardo Lemos de Sa (828)
- Thu Aug 16 '12 1:38pm The energy shifts in XMCQDPT calculation. Serzhan (791)
- Wed Aug 15 '12 5:02pm Failure while optimizing Danas (699)
- Sun Aug 12 '12 10:29pm TUTORIAL. Configuration of Firelfy 8 to run with OpenMPI. Solntsev Pasha (987)
- Fri Aug 10 '12 6:19pm FF with OpenMPI: Segmentation fault (core dumped) Eldar Mamin (1180)
- Sun Aug 5 '12 1:16am Version out of date, so it says Formslip (757)
- Sat Aug 4 '12 11:33pm Increase the number of spheres in the PCM Alexandr (665)
- Wed Aug 1 '12 5:01pm memory availability ! Masoud Nahali (645)
- Wed Aug 1 '12 2:21am Error is some BENCH tests Brian Duke (563)
- Mon Jul 30 '12 7:17pm New DFT functionals Balazs Komjati (682)
- Sun Jul 29 '12 7:29pm active logical cores Masoud Nahali (578)
- Sun Jul 29 '12 5:47am How to use Firefly 8.0.0 to do a numerical gradients optimization? ganymede (621)
- Thu Jul 26 '12 6:54pm cannot execute the executable Eldar Mamin (664)
- Thu Jul 26 '12 7:10am Probably a bug in build #7181 or problem with parameters Solntsev Pasha (605)
- Wed Jul 25 '12 9:01pm The public beta test program for Firefly version 8.0.0 RC is now open! Alex Granovsky (605)
- Sun Jul 22 '12 6:06pm MacMolPlt does not work with Firefly output anymore? Dmitry (595)
- Fri Jul 20 '12 7:06am CI VECTORS PRINTOUT for FF8 build 7049 Solntsev Pasha (661)
- Thu Jun 28 '12 2:22pm MCSCF convergence problem manoj (699)
- Mon Jun 25 '12 10:08am Interpretation of spin-orbit calculations Shurick (814)
- Tue Jun 19 '12 4:10am ILLEGAL GENERAL BASIS FUNCTION REQUESTED. Ritesh (1198)
- Tue Jun 19 '12 3:29am Value for ISTSYM Solntsev Pasha (596)
- Sun Jun 17 '12 5:32am problem in finding the charge density Gomathi (726)
- Thu Jun 14 '12 6:39am CASSCF and memory. Once again. Solntsev Pasha (678)
- Tue Jun 5 '12 5:32pm problem in optimizing the geometry Gomathi (693)
- Fri Jun 1 '12 9:27am Strategies for locating equilibrium geometry David (826)
- Fri Jun 1 '12 1:57am SCF convergence and relaxation (a minor comment) ! Masoud Nahali (1449)
- Tue May 22 '12 2:37pm Problem with transition metal complex optimization pruthvish (966)
- Mon May 14 '12 1:33pm Problems with orbitals reading Milanovsky (1248)
- Tue May 8 '12 11:28pm Problem with parallel execution pruthvish (754)
- Mon May 7 '12 4:55pm Dissociation of H2CO3 William Decker (849)
- Tue Apr 24 '12 12:58pm Imaginary Frequency for the suggested stable geometry Adebayo A. Adeniyi (747)
- Sun Apr 22 '12 1:30pm relaxed surface scan, error Slava (882)
- Fri Apr 20 '12 4:11pm About the conical intersection optimization Panwang Zhou (602)
- Sun Apr 15 '12 5:32pm Is it possible to define 2 or more bases for 1 atom type in BASIS.LIB? Wibren Oosterbaan (709)
- Fri Apr 13 '12 5:40pm Error: non positive-defined subspace TD matrix! Solntsev Pasha (686)
- Tue Apr 10 '12 11:36am SCF convergence problems krystel (718)
- Thu Mar 29 '12 2:29am TDDFT with ECP Solntsev Pasha (778)
- Tue Mar 27 '12 10:19am Restarting VIbrational Calculation when $FORCE has been omitted David (927)
- Sat Mar 24 '12 10:57pm Ga-OH2 system with ECP for Ga Vladislav Ivanistsev (747)
- Sat Mar 24 '12 5:49am SCF Convergence Problem in a single energy calculation Gilbert_Guo (783)
- Thu Mar 22 '12 5:59pm Update for DFT-D testers Alex Granovsky (727)
- Mon Mar 19 '12 4:10pm SCF convergence problems for CdS nanocluster in DFT-BLYP framework eburresi (687)
- Sat Mar 10 '12 5:34pm SCMCF convergence problems Andrey (977)
- Thu Mar 8 '12 5:44am Spin Contamination reggie (831)
- Wed Mar 7 '12 1:40pm Gaussian Input File reggie (744)
- Sun Mar 4 '12 9:42am Abstract Modification gensz (758)
- Sat Mar 3 '12 5:25pm DFT-D Alex Granovsky (708)
- Thu Mar 1 '12 6:20pm Want to increase memory kaushik hatua (798)
- Tue Feb 28 '12 4:12pm Free-radical optimization in Mp2 gensz (641)
- Mon Feb 27 '12 4:42pm WF identification after MCSCF calculations Andrey (647)
- Mon Feb 27 '12 5:20am how to increase memory in MP2 run kaushik hatua (661)
- Sun Feb 26 '12 6:31pm Monomer Structure is distorted during the single point run for Morokuma analysis manoj (876)
- Fri Feb 24 '12 8:43am Multiplicity gensz (740)
- Tue Feb 21 '12 1:49pm MCSCF calculations stop without any message Mikhail (598)
- Tue Feb 21 '12 9:01am how to exclude certain frequencies Eldar Mamin (670)
- Mon Feb 20 '12 11:30pm TS in a Isomerization with transition metals. martha barajas (625)
- Sat Feb 18 '12 0:51am SCF Convergence Problem during the Morokuma Decomposition Analysis manoj (1480)
- Fri Feb 17 '12 9:41pm Preferred Method with Firefly for Exploring Charge Density and Resonance with Substituted Aromatics Thomas Patko (742)
- Thu Feb 16 '12 3:14am TS in a Isomerization with transition metals. martha barajas (823)
- Tue Feb 14 '12 5:34am FATAL ERROR OPENING FILE BASIS.LIB kaushik hatua (680)
- Tue Feb 14 '12 4:29am irc calculation gensz (704)
- Tue Feb 14 '12 4:26am G2MP2 calculation gensz (815)
- Mon Feb 13 '12 7:02pm ILLEGAL BASIS FUNCTION REQUESTED gensz (725)
- Mon Feb 13 '12 MP2/6-311G** gensz (939)
- Mon Feb 13 '12 8:21am How to calculate Gibbs-free energy, enthalpy and entropy change in firefly? gensz (1255)
- Thu Feb 9 '12 5:51pm Limit on number of cores Vyacheslav (701)
- Thu Feb 9 '12 5:48pm Memory shortage Vyacheslav (777)
- Sat Feb 4 '12 7:52pm mpich fully STATICALLY linked version of firefly Slava (605)
- Fri Jan 27 '12 9:43pm question about FORCE input Eldar Mamin (551)
- Mon Jan 23 '12 vibratinal analysis Eldar Mamin (657)
- Thu Jan 19 '12 8:14am Maple interface to Firefly Andriy Zhugayevych (673)
- Fri Jan 13 '12 9:30am The question about the memory usage of Firefly Gilbert_Guo (683)
- Fri Jan 13 '12 3:58am ATTEMPTING A BOGUS READ OF A DAF RECORD andy yang (1264)
- Wed Jan 11 '12 7:51pm Interpretation of CASSCF/XMCQDPT results Gena (1306)
- Mon Dec 19 '11 2:09pm Question about analytical/numerical DFT hessian Marco Lombardo (1120)
- Sat Dec 17 '11 2:54pm libmpich.so.1.0 missing makhyoun (860)
- Sat Dec 10 '11 4:34am Firefly 8 beta (openmpi) crashes while performing PCM calculation Gena (966)
- Fri Dec 2 '11 3:10pm wrong oscillator strengths for high symmetry molecules in TDDFT calculation Andrii Kulinich (986)
- Wed Nov 23 '11 2:41pm Freezing multiplicity of parts or smth like this... Alex Nest (1075)
- Sun Nov 20 '11 10:54am MPW1K? Peter Jarowski (786)
- Mon Nov 21 '11 1:01pm Re: MPW1K? Alex Granovsky (640)
- Thu Nov 17 '11 8:29pm IFDMOD Peter Jarowski (604)
- Sun Nov 20 '11 2:07pm Re: IFDMOD Luca Maidich (591)
- Tue Nov 15 '11 1:20pm Does openmpi-1.4.1 fit FireFly Eldar Mamin (758)
- Mon Nov 14 '11 3:26pm XMCQDPT calculation on firefly makhyoun (650)
- Sat Nov 12 '11 0:04am Queuing SCript for Firefly on Linux Peter Jarowski (638)
- Tue Nov 8 '11 1:38pm TOTAL ENERGY DISTRIBUTION MATRIX M Siarhei (622)
- Mon Nov 7 '11 4:28pm about Hammett equation Gomathi (588)
- Fri Nov 4 '11 5:19pm 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux Peter Jarowski (862)
- Fri Nov 4 '11 1:15am Calculations on periodic molecules/unit cells Thomas H. (802)
- Wed Nov 2 '11 3:08pm Comparison of computing time Intel Nehalem vs. AMD Opteron || Linux vs. Windows 7 Thomas H. (690)
- Mon Oct 31 '11 0:28am The huge energy of INITIAL GUESS ORBITALS Alexandr (738)
- Sat Oct 29 '11 1:39pm MCSCF CALCULATIONS OF ACETILENE + O3 Alex Maiorov (906)
- Thu Oct 20 '11 8:10am BSSE + ECP problem Alex Nest (703)
- Fri Oct 7 '11 12:52pm SCF Convergence Problem in modelling Ag cluster Davide Vanossi (906)
- Fri Oct 7 '11 2:56am Calculation of solvation energy including CAV and DISREP Patrick SK Pang (951)
- Tue Oct 4 '11 6:44am SA-CASSCF(4,4) two configuration in an one state and XMCQDPT..... Solntsev Pasha (777)
- Tue Oct 4 '11 6:04am Symmetry at MCSCF. Solntsev Pasha (684)
- Sat Oct 1 '11 2:34am aug-cc-pVTZ basis set xjmao (1318)
- Sat Sep 24 '11 7:13pm moread error Jonas Baltrusaitis (1013)
- Wed Sep 14 '11 5:04pm Finite Field Calculation in MP4 kaushik hatua (608)
- Sat Sep 10 '11 9:03pm Constrains for dihedrals in geometry optimization Pavel (1381)
- Fri Sep 9 '11 8:56pm TDDFT gradients and FF 8.0.0 Ron Bakus (752)
- Wed Sep 7 '11 3:01pm error - kill firefly process romm (1141)
- Mon Aug 29 '11 1:24pm CASSCF active space problem Thomas (1664)
- Sat Aug 27 '11 5:40pm New Drag and Drop Run Applications for Mac Thomas Patko (760)
- Thu Aug 25 '11 4:44pm Periodic boundary conditions Andriy Zhugayevych (1854)
- Wed Aug 24 '11 5:19am Bond Energy Decomposition Scheme Sebastian (1808)
- Sun Aug 21 '11 2:16am About MCQDPT.... Solntsev Pasha (710)
- Sun Aug 21 '11 2:09am Once again about XMCQDPT Solntsev Pasha (832)
- Fri Aug 19 '11 6:43pm Once again about XMCQDPT Solntsev Pasha (735)
- Fri Aug 12 '11 7:59am Atomic Basis Set Mikhail Altaisky (748)
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- Tue Aug 2 '11 3:26am How to produce output in machine-easy-readable format, e.g. binary? Andriy Zhugayevych (743)
- Mon Aug 1 '11 9:59am CASPT2 Calculation Suranjan Shil (805)
- Thu Jul 28 '11 3:12pm problem with sadpoint search Eldar Mamin (787)
- 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. (995)
- 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 (1296)
- Thu Jul 21 '11 11:57am NRT and steric analysis Sultana Bedoura (652)
- Mon Jul 18 '11 6:52pm Please Help me understand why GPU utilization is ZERO Alain Igban (811)
- Mon Jul 18 '11 6:15pm What is NSERCH? Alain Igban (666)
- Sat Jul 16 '11 8:15am linear bends, DLC and relaxed scan Jonas Baltrusaitis (686)
- Wed Jul 13 '11 4:51am TDDFT gradients Jonas Baltrusaitis (617)
- Tue Jul 12 '11 3:21pm Higher angular momentum Gaussian Functions in the future FireFly ganymede (615)
- Sun Jul 10 '11 7:54am $LIBE Roundoff problems Alexander V. Malutin (801)
- Sat Jul 9 '11 11:31pm mcscf energy with different numbers of roots mark huntress (617)
- Fri Jul 8 '11 10:19am Block Localization wavefunction (BLW) Sultana Bedoura (704)
- Mon Jul 4 '11 6:56pm failure to find "input" file mark huntress (1491)
- Sun Jul 3 '11 4:45am absorption/emission MCSCF (again) Jonas Baltrusaitis (839)
- Fri Jul 1 '11 3:01pm One more little feature request Vladimir A. Mironov (667)
- Thu Jun 30 '11 10:45pm Additional improvements for a next version of Firefly Thomas (690)
- Sat Jun 25 '11 7:36pm IRC Calculation Lucas (667)
- Thu Jun 23 '11 4:34pm strange problem with IFRZAT Denis Zavelev (742)
- Sat Jun 18 '11 7:10pm hessian job Eldar Mamin (746)
- Thu Jun 16 '11 1:12pm tight SCF Masoud Nahali (734)
- Sat Jun 11 '11 1:56pm Some confusion about the analytic gradient techniques in FireFly?, ganymede (734)
- Fri Jun 10 '11 4:54am Planned improvements to Firefly 8.0 and CUDA extension? Ron Bakus (920)
- Wed Jun 8 '11 5:04am How to define the VDW radius of atoms in input file? Gilbert_Guo (762)
- Tue Jun 7 '11 9:42pm Article on XMCQDPT theory Alex Granovsky (796)
- Mon Jun 6 '11 5:35pm Problem in parallel mode (iMPI 3.2.2) Alexey Terent'ev (1568)
- Sun Jun 5 '11 7:13am Hessian at MCSSCF level of theory. Solntsev Pasha (753)
- Sun Jun 5 '11 5:37am ILLEGAL GENERAL BASIS FUNCTION REQUESTED ganymede (1749)
- Thu Jun 2 '11 3:19pm Suggestions on minor improvements - thanks for your comments Alex Granovsky (1397)
- Thu Jun 2 '11 11:27am Huckel routine seems to freeze Luca Maidich (764)
- Mon May 30 '11 9:58am Structure of PUNCH file Mikhail Altaisky (722)
- Sun May 29 '11 5:11pm H_eff in XMCQDPT sanya (764)
- Mon May 23 '11 7:15am Probably bug? Solntsev Pasha (695)
- Thu May 12 '11 1:58pm regarding PC Gomathi (713)
- Wed May 11 '11 2:13pm FSF: fatal error no. 0x00000020 in sub SEQOPN on unit 90 Pedro Silva (709)
- Sat May 7 '11 1:48pm Hardware problem Gena (647)
- Thu May 5 '11 0:20am Different frequency obtained by hessian calculation of the same molecule on different programs Enrico (3025)
- Wed May 4 '11 6:36am Calcium, anions and diffuses functions. Philippe Moussette (653)
- Mon May 2 '11 1:40pm Another Suggestions about CBS methods and Linear dependency problem David G. (703)
- Mon May 2 '11 11:26am Improving RDTDVEC in Firefly 8.0 Pedro Silva (585)
- Wed Apr 27 '11 9:59pm Decrease of CPU utilization Pavel Butrimov (732)
- Sat Apr 23 '11 10:17am Recommended Hardware for doing calculations of optimizition, energy for oligopeptides Alain Igban (744)
- Wed Apr 20 '11 2:08pm Another minor suggestion for v. 8.0 sanya (687)
- Tue Apr 19 '11 6:01pm suggestion for FF8 (surface scan) David G. (687)
- Mon Apr 18 '11 4:59pm Another suggestion.... Pedro Silva (653)
- Sun Apr 17 '11 10:46pm a minor suggestion for Firefly 8.0 Masoud Nahali (688)
- Fri Apr 15 '11 8:23pm Suggestions for the new FF version. Solntsev Pasha (587)
- Wed Apr 13 '11 4:41pm suggestion for Firefly 8.0 B. Koa (777)
- Wed Apr 13 '11 1:23pm Minor suggestion for New version of Firefly (CBS) David G. (674)
- Mon Apr 11 '11 9:01pm Non positive-defined subspace TD matrix error in triplet TDHF Calculation Shane Stevens (661)
- Sat Apr 9 '11 4:20am Need help to develop datagam. Solntsev Pasha (694)
- Fri Apr 8 '11 11:17pm some suggestions for new version of Firefly Masoud Nahali (625)
- Fri Apr 8 '11 11:02pm New Version of firefly: requested modifications Amir Nasser Shamkhali (752)
- Fri Apr 8 '11 8:13pm Firefly version 8.0.0 - suggested minor enhancements. Roman Zubatyuk (918)
- Fri Apr 8 '11 8:37am The trouble with the location of temporary files when I run firefly.mvapich on Chebyshev. Khimich (798)
- Fri Apr 1 '11 0:13am SCF convergence problem Amir Nasser Shamkhali (672)
- Tue Mar 29 '11 6:58pm My contribution in April Fools' Day Vyacheslav (788)
- Tue Mar 29 '11 4:39pm SBKJC David G. (719)
- Fri Apr 1 '11 3:48am Re: SBKJC Amir Nasser Shamkhali (1582)
- Sat Mar 26 '11 5:26pm problematic SCF convergence Masoud Nahali (636)
- Fri Mar 25 '11 5:58pm CASSCF optimized orbitals are not orthogonal for XMCQDPT Gena (673)
- Wed Mar 23 '11 10:53am States at CASSCF geometry optimization. Khimich (675)
- Tue Mar 22 '11 6:41pm IRC in DLCs with frozen atoms or coords - is this possible? Denis Zavelev (550)
- Mon Mar 21 '11 9:44pm Firefly memory distribute Ivan (801)
- Mon Mar 21 '11 5:14pm How practically to use given tables VIBRATIONAL-ENTROPY DECOMPOSITION ?, Alexandr (663)
- Fri Mar 18 '11 2:01pm Problematic CASSCF convergence with higher states Thomas (556)
- Tue Mar 15 '11 11:41am How the electronic density for single atoms can be calculated with PC GAMESS ? Mikhail Altaisky (720)
- Sat Mar 12 '11 7:11pm NORB David G. (706)
- Sun Mar 13 '11 1:55am Re: NORB Amir Nasser Shamkhali (828)
- Mon Mar 7 '11 4:15pm huge punch file Masoud Nahali (640)
- Tue Mar 1 '11 7:19pm How to interpret data VIBRATIONAL-ENTROPY DECOMPOSITION? Alexandr (740)
- Sun Feb 27 '11 2:02pm dihedral scan with the use of dlc's, structure deformation at the first step Slava (587)
- Sun Feb 27 '11 8:18am CASSCF dave (671)
- Mon Feb 28 '11 10:05pm Re: CASSCF Amir Nasser Shamkhali (538)
- Sat Feb 26 '11 9:02pm Some problem with MCSCF calculation Khimich (647)
- Fri Feb 25 '11 11:47pm Slow convergence of structural optimization Amir Nasser Shamkhali (647)
- Fri Feb 25 '11 2:49pm Under OS Server 2008 the out-file remains unchanged until the end of the calculation Vyacheslav (642)
- Fri Feb 25 '11 12:09pm Long time optimization Khimich (608)
- Fri Feb 25 '11 7:54am CUDA :: GTX 460 error for 7.1G version yeng-tseng (1684)
- Fri Feb 25 '11 0:37am Interpretation SAP coefficients Alexandr (865)
- Thu Feb 24 '11 11:55pm s-squared Masoud Nahali (650)
- Tue Feb 8 '11 10:58pm frequencies in MCSCF Jonas Baltrusaitis (673)
- Tue Feb 8 '11 3:57pm Hessian calculation using SA-CASSCF with symmetry Thomas (1328)
- Mon Feb 7 '11 9:38pm Clarification about basis sets and ECPs Luca Maidich (736)
- Mon Feb 7 '11 5:38pm BAD DELOCALIZED COORDINATES Masoud Nahali (878)
- Sun Feb 6 '11 0:29am procprg file in combination with SGE Jonas Baltrusaitis (603)
- Mon Jan 31 '11 1:14am MCSCF state tracking question Thomas (664)
- Sun Jan 30 '11 1:54pm $IRC keyword definition Luca Maidich (836)
- Sun Jan 30 '11 1:29pm problem when runing Firefly in parelell (mpich2) Slava (838)
- Fri Jan 28 '11 6:24pm mpich-mx-1.2.7..7-gcc.i386 Eldar Mamin (730)
- Fri Jan 28 '11 7:27am ICHARG in transition metal (III) complexes DamianB (851)
- Thu Jan 27 '11 10:15pm Breaking the bond of molecule in IRC run Pavel Butrimov (644)
- Tue Jan 25 '11 4:41pm NCONV Masoud Nahali (672)
- Fri Jan 28 '11 3:10pm Re: NCONV Andrei V Scherbinin (607)
- Fri Jan 28 '11 6:03pm Re^2: NCONV Masoud Nahali (606)
- Fri Jan 28 '11 7:00pm Re^3: NCONV Andrei V Scherbinin (610)
- Mon Jan 24 '11 9:51pm Breaking the bond of molecule in IRC run Pavel Butrimov (599)
- Sun Jan 23 '11 5:23pm SCF convergence Masoud Nahali (713)
- Sat Jan 22 '11 1:02am What criterion of comparison of structures by means of Chemcraft?, Alexandr (852)
- Fri Jan 21 '11 4:59pm ECP Basis set in external file Denis Zavelev (1156)
- Thu Jan 20 '11 0:15am How to consider HARMONIC ZERO POINT ENERGY? Alexandr (783)
- Tue Jan 11 '11 0:15am linear dependence and gradient out of range errors David G. (1663)
- Sun Jan 9 '11 8:55pm runtyp=hessian and PCM Alexandr (1307)
- Sat Jan 8 '11 4:58am NO $ECP GROUP FOUND FOR ECP=READ B. Koa (1117)
- Sat Jan 8 '11 3:18am z-matrix format and DLC David G. (2057)
- Thu Jan 6 '11 6:56pm CPU ALLOTMENT? Alexandr (2115)
- Wed Jan 5 '11 11:00pm Firefly with CUDA-enabled MP4 code is now available for Linux Alex Granovsky (7492)
- Wed Jan 5 '11 9:02am Settings for FF over Intel MPI with InfiniBand adapters. Solntsev Pasha (1847)
- Sun Jan 2 '11 3:19pm CBS David G. (734)
- Wed Jan 5 '11 12:14pm Re: CBS Alex Granovsky (728)
- Mon Dec 27 '10 1:01pm Firefly 8.0.0 CUDA on GTX460 Jeff Johns (1938)
- Fri Dec 24 '10 11:23pm Where KDIAG in the group $GUESS? Alexandr (751)
- Wed Dec 22 '10 11:25pm PCM and the radius of the spheres Alexandr (805)
- Tue Dec 21 '10 8:24pm Firefly 7.1.G/Linux Signal 7 caught issue - patch is now available Alex Granovsky (1166)
- Mon Dec 20 '10 7:21pm fixing the position of atoms and partial hessian analysis David G. (814)
- Mon Dec 20 '10 4:06pm Additional XMCQDPT questions Thomas (798)
- Sat Dec 18 '10 3:33am about DLC Gomathi (692)
- Wed Dec 15 '10 3:53pm Speeding-up optimization and vibrational analysis Danas (2543)
- Wed Dec 15 '10 0:08am reading a line Masoud Nahali (983)
- Sat Dec 11 '10 10:16am Coulomb integrals in the basis of molecular orbitals Dmitry (751)
- Thu Dec 9 '10 3:38am RPES scan initial coordinates sei higahsiya (675)
- Wed Dec 8 '10 8:37pm Dissociation energy of diatomic molecules David G. (1064)
- Tue Dec 7 '10 9:03am State-averaged CASSCF. Solntsev Pasha (879)
- Tue Dec 7 '10 7:16am Different bases for specific atoms tanggo81 (711)
- Sun Dec 5 '10 8:48pm CUDA on SMP running in parallel Alexander (1091)
- Wed Dec 1 '10 6:05am about TS search Gomathi (717)
- Tue Nov 30 '10 12:18pm Performance Wohlschlager Christian (708)
- Mon Nov 29 '10 11:47pm disable SOSCF during MCSCF Jonas Baltrusaitis (805)
- Sat Nov 27 '10 12:36pm Linux and Firefly Wohlschlager Christian (819)
- Wed Nov 24 '10 6:37pm Fico Error of "Unable to create/chdir to temporary working directory" Gang Lv (3693)
- Tue Nov 23 '10 5:36pm broken symmetry during MCSCF Jonas Baltrusaitis (1557)
- Thu Nov 18 '10 3:51pm Fock matrix in the basis of molecular orbitals Dmitry (745)
- Tue Nov 16 '10 7:36pm Memory for CASSCF(8,8) Solntsev Pasha (827)
- Tue Nov 16 '10 8:50am how to set temperature in input file? Mahesh Bhatt (779)
- Mon Nov 15 '10 2:51pm ERROR: UNABLE TO PROJECT DLC! Yura Vishnevskiy (824)
- Mon Nov 15 '10 12:24pm pcm solvnt with water Mahesh Bhatt (1318)
- Sun Nov 14 '10 2:31pm How to calculate zero point energies for molecules or clusters using pcgamess/firefly? Mahesh Bhatt (965)
- Fri Nov 12 '10 11:16pm Half-core-hole calculation with Firefly Gregor Kladnik (715)
- Wed Nov 10 '10 10:25pm Geometry optimization with artifitial restrictions for part of molecule Pavel Semenyuk (701)
- Thu Nov 4 '10 7:50pm Error in calculation on two processors Eldar Mamin (737)
- Mon Nov 1 '10 9:54pm Using ZMT for diatomic calculations. Grigory (793)
- Mon Nov 1 '10 12:02pm New feature in Aimall Vyacheslav (757)
- Thu Oct 28 '10 7:05am Erroneous hessian with PCM. Pavel Strashnov (902)
- Tue Oct 26 '10 1:10pm Tesla c2050 GadievRadik (831)
- Tue Oct 26 '10 7:30am problem in finding the TS Gomathi (627)
- Fri Oct 22 '10 10:59am How to run FF using external basis.lib with ECP basis? Vyacheslav (698)
- Wed Oct 20 '10 3:39am MCSCF. How to get more speed? Solntsev Pasha (744)
- Tue Oct 19 '10 3:42am CD with MCSCF Jonas Baltrusaitis (694)
- Mon Oct 18 '10 1:23am CASSCF/MCQDPT input files questions Thomas (879) {1}
- Sun Oct 17 '10 2:16pm view/edit an input file which includes external basis sets and ECPs B. Koa (687)
- Thu Oct 14 '10 11:58pm Problem with more then 1 node. Solntsev Pasha (818)
- Thu Oct 14 '10 1:29pm Low CPU Utilization on 1 of cluster nodes. Olga (672)
- Thu Oct 14 '10 12:29pm Vibrational frequencies for open shell systems Amir Nasser Shamkhali (626)
- Mon Oct 11 '10 9:47pm error in first start on cluster Eldar Mamin (637)
- Sun Oct 10 '10 1:38pm Spin density matrix for Post-Hartree–Fock Leonid (658)
- Fri Oct 8 '10 4:06pm Geometry Optimization does not converged after many iterations Amir Nasser Shamkhali (757)
- Fri Oct 8 '10 3:09pm Lower Intermediate Energy benjoe rey (650)
- Thu Oct 7 '10 4:42am MG3S basis set Masoud Nahali (813)
- Wed Oct 6 '10 6:44pm NBO 5.0 or 4.0 ... Masoud Nahali (878)
- Tue Oct 5 '10 4:01pm AIM extended wavefunction file or Gaussian checkpoint file Anton Cherkasov (1615)
- Fri Oct 1 '10 10:18am Reactant/Product Optimizations benjoe rey (733)
- Wed Sep 29 '10 10:08am error(transforming internals to cartesians),relaxed surface scan with dlc's Slava (649)
- Tue Sep 28 '10 2:58pm SCF problems Pedro Silva (788)
- Mon Sep 27 '10 1:15pm Firefly runs on 1 node on cluster and doesn't run on 2 nodes. Olga (694)
- Sun Sep 26 '10 4:11pm Follow-up on problems (signal 7 caught) running Firefly under latest Linux kernels Alexei Popov (1108)
- Fri Sep 24 '10 11:56pm Re:NBO Lucas (728)
- Fri Sep 24 '10 4:58am NBO Lucas (666)
- Fri Sep 24 '10 9:13am Re: NBO Masoud Nahali (645)
- Sat Sep 25 '10 8:17am Re^2: NBO Alex Granovsky (688)
- Tue Sep 21 '10 0:36am relaxed surface scan, problem with coordinates Slava (923)
- Mon Sep 20 '10 2:42pm optimization process and transition state B. Koa (761)
- Sun Sep 12 '10 10:58pm Problem with internal coordinates Pavel Butrimov (893)
- Sat Sep 11 '10 4:36pm about irc Gomathi (797)
- Wed Sep 8 '10 10:37am FireFly Crashes on Ubuntu 10.04: "TID 1880 caught signal 7, exiting" Gregor Kladnik (2156)
- Tue Sep 7 '10 2:56pm Perfluorinated carboxylic acid geo opt fails with no indication why. Gordon (694)
- Sun Sep 5 '10 9:03pm decomposition of normal-coordinate vibrational frequencies Slava (745)
- Sun Sep 5 '10 12:19pm external basis sets and pseudo-potentials barfi (729)
- Sat Sep 4 '10 3:11pm Running in parallel on cluster Olga (689) {1}
- Sat Sep 4 '10 5:00am UNABLE TO GENERATE PRINCIPAL AXES, Jonas Baltrusaitis (2288)
- Fri Sep 3 '10 10:31pm Adsorption Pavel Butrimov (775)
- Thu Sep 2 '10 4:36pm -np 2; but only 1 CPU works Masoud Nahali (749)
- Thu Sep 2 '10 1:28pm What types of simple internal coordinates may be indicated in IFZMAT array? Vitali (1071)
- Thu Sep 2 '10 6:11am symmetry MCSCF Jonas Baltrusaitis (728)
- Wed Sep 1 '10 10:16pm Problems with FF in Ubuntu 9.10 after a kernel update Reinaldo Pis Diez (1017)
- Wed Aug 25 '10 6:52am Continuum Polarizable Conductor Model (CPCM) Calculations Mahesh Bhatt (1415)
- Mon Aug 23 '10 4:45pm Firefly Output using Avogadro Ritesh (876)
- Sat Aug 21 '10 4:28pm simultaneous bond scan Jonas Baltrusaitis (695)
- Fri Aug 20 '10 10:10pm "ERROR: UNABLE TO PROJECT DLC!" in RSURFACE dihedral scan Michael D. Bartberger (839)
- Fri Aug 20 '10 4:45am Memory usage during run Ritesh (853)
- Wed Aug 18 '10 4:00pm Error of $Vec reading Vyacheslav (2324)
- Wed Aug 18 '10 3:42pm Asterisks instead of numbers in outs Vyacheslav (613)
- Sat Aug 14 '10 11:21pm Freeze cartesian coordinates and optimise using DLC? Neil Berry (801)
- Sat Aug 14 '10 8:13pm problem in running irc Gomathi (810)
- Sat Aug 14 '10 6:49pm MPICH2 64-bit and 32-bit library Farid (880)
- Fri Aug 6 '10 1:18am Multiple single point energy calculations in a single input file. Is it possible or even desirable? Christian jB (783)
- Tue Aug 3 '10 5:54am Frequency Calculations Ritesh (927)
- Fri Jul 30 '10 5:54pm problem in restart hessian. Gomathi (720)
- Tue Jul 27 '10 6:05am CIS optimization state energy moves unreasonably Jonas Baltrusaitis (740)
- Mon Jul 26 '10 7:22pm Running of Firefly using FICO Ritesh (1540)
- Mon Jul 26 '10 0:24am ROUNDOFF ERROR IN BEND message when reading a Z matrix Reinaldo Pis Diez (753)
- Mon Jul 19 '10 0:17am core parking "feature" and it's effect on Win 7 x64 6 core Xeon system Jim Kress (1437)
- Sun Jul 18 '10 11:37pm CUDA and Parallel Operation Jim Kress (880)
- Fri Jul 16 '10 6:27am Problem in ts search with freezing one constraint Gomathi (750)
- Thu Jul 15 '10 1:13pm Restart of MCQDPT calculations sanya (763)
- Thu Jul 15 '10 12:23pm Problem with el. field calculation in $pcm group Siarhei (864)
- Wed Jul 14 '10 9:08pm define solvents in pcm model Ahmad Mashhadi (742)
- Mon Jul 12 '10 10:29pm IRC difference between .irc and .out files Nick Greeves (679)
- Thu Jul 8 '10 7:58am How can I freez a bond length Vasily (804)
- Wed Jul 7 '10 0:57am more convenient flip-spin initial guess Richard (748)
- Sat Jul 3 '10 4:17am FF internode fails Jonas Baltrusaitis (850)
- Tue Jun 29 '10 12:36pm A problem with TDDFT calculation for a molecule with D2-symmetry Andrii Kulinich (997)
- Tue Jun 29 '10 4:55am 2+2 transition state search Jonas Baltrusaitis (721)
- Sat Jun 26 '10 4:27pm How to calculate desolvation energy using PC GAMESS? Mahesh Bhatt (841)
- Sat Jun 26 '10 10:34am Convergence problems: Almost converged but oscillating Miro Moman (729)
- Thu Jun 24 '10 0:52am negative frequencies after CI opt and huge PUNCH file Jonas Baltrusaitis (782)
- Tue Jun 22 '10 8:26pm Atomic charges for relaxed density in TDDFT sanya (747)
- Mon Jun 21 '10 7:08pm need for pcgamess input in solvent phase Gomathi (745)
- Mon Jun 21 '10 6:11pm Custom hybrid functional Miro Moman (618)
- Sun Jun 20 '10 9:29pm freezing bond length in IRC job Eldar Mamin (775)
- Sun Jun 20 '10 8:04pm MPICH2 version always runs in a single processor (Linux 64-bit) Miro Moman (941)
- Sun Jun 20 '10 2:16pm Truhlar's Functionals M06 and M06-HF? Miro Moman (773)
- Sat Jun 19 '10 11:47pm Circular dichroism with MRSCF Jonas Baltrusaitis (924)
- Sat Jun 19 '10 4:00am Problem running FIREFLY on a 64-bit MPICH2 environment Reinaldo Pis Diez (1361)
- Thu Jun 17 '10 10:34pm defines solvent Ahmad Mashhadi (832)
- Sun May 30 '10 10:05pm excited state geometry opt and intersystem crossing Jonas Baltrusaitis (1167)
- Fri May 28 '10 4:54pm XMCQDPT2 for ALDET state-averaged results Andrey (795)
- Wed May 26 '10 2:48pm Gamess-US external basis set into FF format Gordon (1521)
- Mon May 24 '10 3:00pm Help to create procgrop file for parallel runs with FF on Ubuntu 10 Gordon (1371)
- Fri May 21 '10 1:55pm What FF knows about h-shell of AOs? Vyacheslav (815)
- 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 (830)
- Sun May 16 '10 9:07am CIS(D) method in Firefly. Khimich (893)
- Wed May 12 '10 11:00am Problem with wfn file for Aimall (Bayder analysis) Vyacheslav (1671)
- Mon May 10 '10 6:47pm How to use RUNTYP=TRUDGE for TDDFT excited state Geometry Optimization Veinardi Suendo (1258)
- Tue May 4 '10 8:11pm NOT ENOUGH MEMORY TO USE FASTINTS Reinaldo Pis Diez (860)
- Tue Apr 27 '10 1:46am WTBS + 6-311G mixed basis set Anton Cherkasov (1524)
- Wed Apr 21 '10 10:27am firefly on multicore machines Stefan Boresch (1346)
- Wed Apr 21 '10 10:03am Mixing basis sets Stefan Boresch (729)
- Tue Apr 20 '10 4:56am Some hardware limitations in firefly CUDA implementation Evgeniy (1200)
- Mon Apr 19 '10 4:33pm Particle energy is less than sum of components energies Vyacheslav (751)
- Mon Apr 19 '10 1:20pm New version of the Firefly Commander - FiCo (version 1.1) Pasquale Morvillo (2039)
- 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 (779)
- Fri Apr 16 '15 8:46pm Geometry opt. convergence problems with anion Gregor Kladnik (752)
- Thu Apr 15 '10 4:46pm Firefly and CUDA John McKelvey (906)
- Mon Apr 12 '10 12:56pm SA-CASSCF: different behavior between Firefly 7.1.C and 7.1.G Pasquale Morvillo (780)
- Sun Apr 11 '10 9:53am CASPT2 Calculation Suranjan Shil (760)
- Thu Apr 8 '10 6:47pm automatically shut down when running with quadcore Patrick SK Pang (741)
- Wed Apr 7 '10 3:02pm FSF: fatal error no. 0xFFFFFFFB in sub WRITERECEX on unit 30 Andrey (699)
- Wed Apr 7 '10 10:03am Why FF with dlc option demands so much of RAM? Vyacheslav (648)
- Tue Apr 6 '10 7:29pm FATAL: INTEGER OVERFLOW IN -PALDUS- Solntsev Pasha (627)
- Tue Apr 6 '10 11:10am Freezing all torsion angles Khimich (808)
- Fri Apr 2 '10 10:15pm Itanium compatible? Jim Ritchie (678)
- Wed Mar 31 '10 6:19am memory-CPU maximized communication. Dominic P. Guaña (717)
- Tue Mar 30 '10 11:59pm Did it run in parallel? Jim Ritchie (889)
- Mon Mar 29 '10 8:49pm Workarounds for TextWrangler Memory Issues useful for Firefly for Mac Users Thomas Patko (7160)
- Sun Mar 28 '10 11:52am Important: Another Windows 7 problem and workaround Alex Granovsky (2528)
- Thu Mar 25 '10 0:47am Whether the line $solvnt...$end works under control of FireFly? Alexandr (940)
- Fri Mar 19 '10 9:23am FF running on cluster with HPC Server 2008 Vyacheslav (783)
- Sun Mar 14 '10 4:47pm Linear dependence in the basis set, spherical basis sets, numerical instability of RHF and MP4(D) Jiri Wiesner (808)
- Thu Mar 11 '10 10:51am Can I run cc-pVTZ using Firefly v7.1? Gordon (928)
- Thu Mar 11 '10 0:24am How to localize Orbital Neeraj Kumar (820)
- Fri Mar 5 '10 12:43pm How to start running Firefly on computer cluster? Olga (651)
- 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 (675)
- Wed Mar 3 '10 5:39pm Problem with amount of memory (linux system) Plato (767)
- Wed Mar 3 '10 4:35pm "PARALLEL VERSION (UNIFIED) RUNNING IN SERIAL MODE USING SINGLE PROCESS", Why does not "in parallel"? Alex Maiorov (793)
- Wed Mar 3 '10 0:59am MP4 computation in SMP (multicore) and parallel mode on a large SMP/multicore node Jiri Wiesner (670)
- Mon Mar 1 '10 12:11pm WRONG NUMBER OF TR MODES Denis_Nikylov (845)
- Thu Feb 25 '10 9:09pm Important information for Windows 7 users Alex Granovsky (4755)
- Thu Feb 25 '10 7:45pm How to make restart at calculations TDDFT? Alexandr (1179)
- Tue Feb 23 '10 9:43pm Small cluster for Firefly Veinardi Suendo (728)
- Mon Feb 22 '10 2:44pm catalysis, negative energy activation in MP2 calculation Ronald Conol (844)
- Tue Feb 16 '10 10:34pm Where to take MOLPLT? Alexandr (1092)
- Mon Feb 15 '10 6:05pm Using Phenom II X4 with only 2SSDs: how to increase the performance of disk subsystem? Denis Zavelev (680)
- Mon Feb 15 '10 7:16am Firefly 7.1G with CUDA 2.3 Veinardi Suendo (1102)
- Sat Feb 6 '10 2:36pm How to calculate T1-S0 energy for phosphorescence emission Fumihito Mohri (1233)
- Thu Feb 4 '10 4:27pm this is correct for Raman calculations? pixel (818)
- Wed Feb 3 '10 7:09pm How to restart the SCF calculation? Input file example and command line example Patrick SK Pang (806)
- Mon Feb 1 '10 12:34pm Incompatibility of Firefly 7.1.G with MacMolPlt Dmitry Ryndyk (799)
- Sat Jan 30 '10 0:59am Firefly Bug alex (970)
- Fri Jan 29 '10 1:58am PCM on excited states CIS Pedro Silva (681)
- Thu Jan 28 '10 4:21pm Punching MCHF Optimized Orbitals Davide Vanossi (660)
- Wed Jan 27 '10 11:12pm Restart Iterative Polarizability Calculations Revisited Dani (592)
- Fri Jan 22 '10 6:33pm The same input file produces different single point results on different computers Dmitriy (685)
- Thu Jan 21 '10 6:09pm Memory-related question Davide Vanossi (748)
- Tue Jan 19 '10 10:57pm generating inputs from a large number of geometries P.J.C. Hausoul (652)
- Tue Jan 19 '10 5:32pm About fastdiag Alexis Otero (634)
- Tue Jan 19 '10 8:58am Questions: excitation & emission... Solntsev Pasha (734)
- Mon Jan 18 '10 7:46pm Once again about disk subsystem: SSD vs SAS? Denis Zavelev (639)
- Mon Jan 18 '10 2:42pm temperature keyword Siavash Riahi (722)
- Mon Jan 18 '10 10:39am How to find out, some basis is spherical or cartesian? Vyacheslav (696)
- Fri Jan 15 '10 6:23pm Support MS-MPI for HPC Server 2008 Vyacheslav (793)
- Wed Jan 13 '10 3:17pm HESSIAN NaN, luxiaohua (730)
- Wed Jan 13 '10 6:23am hessian calculate luxiaohua (689)
- Wed Jan 13 '10 6:23am hessian calculate luxiaohua (761)
- Tue Jan 12 '10 10:33pm Book needed on GUGA zulu (696)
- Tue Jan 12 '10 2:19pm homo @ lumo Siavash Riahi (1184)
- Sun Jan 10 '10 11:22am ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED luxiaohua (2783)
- Fri Jan 8 '10 5:12pm Geometry optimizations using the SAME input file produce slightly different results when running in parallel mode Davide Vanossi (941)
- Thu Jan 7 '10 0:31am The abusive message is not present, but the first calculated frequency in IR spectrum IMEGIN. Alexandr (4146)
- Tue Jan 5 '10 7:13pm h components of ECPs Dmitriy (805)
- Sat Jan 2 '10 0:02am Huge MP2 corrections alex (943)
- Fri Jan 1 '10 0:03am Huge MP2 dimerization energy alex (897)
- Tue Dec 22 '09 2:40pm EFP with cartesian coordinates failure. Visvaldas Kairys (918)
- Tue Dec 22 '09 12:07pm hessian calculation with Cs and C1 symmetry Valentin Monev (827)
- Sat Dec 19 '09 3:00pm very different UHF energy obained for O triplet state from different programs! ganymede (715)
- Sat Dec 19 '09 2:50am How to set the value of SHIFT to solve the SCF convergence problem Patrick SK Pang (930)
- Fri Dec 18 '09 12:20pm How to improve convergence Vyacheslav (797)