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- Tue Feb 14 '12 5:34am FATAL ERROR OPENING FILE BASIS.LIB kaushik hatua (2)
- Tue Feb 14 '12 4:29am irc calculation
gensz (2)
- Tue Feb 14 '12 4:26am G2MP2 calculation gensz (3)
- Mon Feb 13 '12 7:02pm ILLEGAL BASIS FUNCTION REQUESTED gensz (17)
- Mon Feb 13 '12 MP2/6-311G** gensz (16)
- Mon Feb 13 '12 8:21am How to calculate Gibbs-free energy, enthalpy and entropy change in firefly? gensz (22)
- Thu Feb 9 '12 5:51pm Limit on number of cores Vyacheslav (47)
- Thu Feb 9 '12 5:48pm Memory shortage Vyacheslav (29)
- Sat Feb 4 '12 7:52pm mpich fully STATICALLY linked version of firefly Slava (71)
- Fri Jan 27 '12 9:43pm question about FORCE input Eldar Mamin (81)
- Mon Jan 23 '12 vibratinal analysis Eldar Mamin (102)
- Thu Jan 19 '12 8:14am Maple interface to Firefly Andriy Zhugayevych (98)
- Fri Jan 13 '12 9:30am The question about the memory usage of Firefly Gilbert_Guo (120)
- Fri Jan 13 '12 3:58am ATTEMPTING A BOGUS READ OF A DAF RECORD andy yang (42)
- Wed Jan 11 '12 7:51pm Interpretation of CASSCF/XMCQDPT results Gena (95)
- Mon Dec 19 '11 2:09pm Question about analytical/numerical DFT hessian Marco Lombardo (310)
- Sat Dec 17 '11 2:54pm libmpich.so.1.0 missing makhyoun (133)
- Sat Dec 10 '11 4:34am Firefly 8 beta (openmpi) crashes while performing PCM calculation Gena (160)
- Fri Dec 2 '11 3:10pm wrong oscillator strengths for high symmetry molecules in TDDFT calculation Andrii Kulinich (240)
- Wed Nov 23 '11 2:41pm Freezing multiplicity of parts or smth like this... Alex Nest (353)
- Sun Nov 20 '11 10:54am MPW1K? Peter Jarowski (167)
- Mon Nov 21 '11 1:01pm Re: MPW1K? Alex Granovsky (90)
- Thu Nov 17 '11 8:29pm IFDMOD Peter Jarowski (105)
- Sun Nov 20 '11 2:07pm Re: IFDMOD Luca Maidich (59)
- Tue Nov 15 '11 1:20pm Does openmpi-1.4.1 fit FireFly Eldar Mamin (115)
- Mon Nov 14 '11 3:26pm XMCQDPT calculation on firefly makhyoun (101)
- Sat Nov 12 '11 0:04am Queuing SCript for Firefly on Linux Peter Jarowski (101)
- Tue Nov 8 '11 1:38pm TOTAL ENERGY DISTRIBUTION MATRIX M Siarhei (136)
- Mon Nov 7 '11 4:28pm about Hammett equation Gomathi (124)
- Fri Nov 4 '11 5:19pm 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux Peter Jarowski (125)
- Fri Nov 4 '11 1:15am Calculations on periodic molecules/unit cells Thomas H. (112)
- Wed Nov 2 '11 3:08pm Comparison of computing time Intel Nehalem vs. AMD Opteron || Linux vs. Windows 7 Thomas H. (124)
- Mon Oct 31 '11 0:28am The huge energy of INITIAL GUESS ORBITALS Alexandr (103)
- Sat Oct 29 '11 1:39pm MCSCF CALCULATIONS OF ACETILENE + O3 Alex Maiorov (108)
- Thu Oct 20 '11 8:10am BSSE + ECP problem Alex Nest (120)
- Fri Oct 7 '11 12:52pm SCF Convergence Problem in modelling Ag cluster Davide Vanossi (240)
- Fri Oct 7 '11 2:56am Calculation of solvation energy including CAV and DISREP Patrick SK Pang (149)
- Tue Oct 4 '11 6:44am SA-CASSCF(4,4) two configuration in an one state and XMCQDPT..... Solntsev Pasha (138)
- Tue Oct 4 '11 6:04am Symmetry at MCSCF. Solntsev Pasha (101)
- Sat Oct 1 '11 2:34am aug-cc-pVTZ basis set xjmao (280)
- Sat Sep 24 '11 7:13pm moread error Jonas Baltrusaitis (255)
- Wed Sep 14 '11 5:04pm Finite Field Calculation in MP4 kaushik hatua (107)
- Sat Sep 10 '11 9:03pm Constrains for dihedrals in geometry optimization Pavel (190)
- Fri Sep 9 '11 8:56pm TDDFT gradients and FF 8.0.0 Ron Bakus (209)
- Wed Sep 7 '11 3:01pm error - kill firefly process romm (240)
- Mon Aug 29 '11 1:24pm CASSCF active space problem Thomas (171)
- Sat Aug 27 '11 5:40pm New Drag and Drop Run Applications for Mac Thomas Patko (121)
- Thu Aug 25 '11 4:44pm Periodic boundary conditions Andriy Zhugayevych (195)
- Wed Aug 24 '11 5:19am Bond Energy Decomposition Scheme Sebastian (371)
- Sun Aug 21 '11 2:16am About MCQDPT.... Solntsev Pasha (198)
- Sun Aug 21 '11 2:09am Once again about XMCQDPT Solntsev Pasha (161)
- Fri Aug 19 '11 6:43pm Once again about XMCQDPT Solntsev Pasha (177)
- Fri Aug 12 '11 7:59am Atomic Basis Set Mikhail Altaisky (171)
- Thu Aug 4 '11 12:00pm Wiberg bond index Bahjat Saeed (165)
- Thu Aug 4 '11 2:17am How to use one electron potentials or capping potentials in Firefly Amir Nasser Shamkhali (177)
- Tue Aug 2 '11 3:26am How to produce output in machine-easy-readable format, e.g. binary? Andriy Zhugayevych (183)
- Mon Aug 1 '11 9:59am CASPT2 Calculation Suranjan Shil (164)
- Thu Jul 28 '11 3:12pm problem with sadpoint search Eldar Mamin (185)
- 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. (162)
- 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 (387)
- Thu Jul 21 '11 11:57am NRT and steric analysis Sultana Bedoura (174)
- Mon Jul 18 '11 6:52pm Please Help me understand why GPU utilization is ZERO Alain Igban (229)
- Mon Jul 18 '11 6:15pm What is NSERCH? Alain Igban (139)
- Sat Jul 16 '11 8:15am linear bends, DLC and relaxed scan Jonas Baltrusaitis (144)
- Wed Jul 13 '11 4:51am TDDFT gradients Jonas Baltrusaitis (149)
- Tue Jul 12 '11 3:21pm Higher angular momentum Gaussian Functions in the future FireFly ganymede (135)
- Sun Jul 10 '11 7:54am $LIBE Roundoff problems Alexander V. Malutin (170)
- Sat Jul 9 '11 11:31pm mcscf energy with different numbers of roots mark huntress (138)
- Fri Jul 8 '11 10:19am Block Localization wavefunction (BLW) Sultana Bedoura (134)
- Mon Jul 4 '11 6:56pm failure to find "input" file mark huntress (458)
- Sun Jul 3 '11 4:45am absorption/emission MCSCF (again) Jonas Baltrusaitis (202)
- Fri Jul 1 '11 3:01pm One more little feature request Vladimir A. Mironov (196)
- Thu Jun 30 '11 10:45pm Additional improvements for a next version of Firefly Thomas (185)
- Sat Jun 25 '11 7:36pm IRC Calculation Lucas (169)
- Thu Jun 23 '11 4:34pm strange problem with IFRZAT Denis Zavelev (135)
- Sat Jun 18 '11 7:10pm hessian job Eldar Mamin (191)
- Thu Jun 16 '11 1:12pm tight SCF Masoud Nahali (163)
- Sat Jun 11 '11 1:56pm Some confusion about the analytic gradient techniques in FireFly?, ganymede (191)
- Fri Jun 10 '11 4:54am Planned improvements to Firefly 8.0 and CUDA extension? Ron Bakus (296)
- Wed Jun 8 '11 5:04am How to define the VDW radius of atoms in input file? Gilbert_Guo (190)
- Tue Jun 7 '11 9:42pm Article on XMCQDPT theory Alex Granovsky (185)
- Mon Jun 6 '11 5:35pm Problem in parallel mode (iMPI 3.2.2) Alexey Terent'ev (208)
- Sun Jun 5 '11 7:13am Hessian at MCSSCF level of theory. Solntsev Pasha (120)
- Sun Jun 5 '11 5:37am ILLEGAL GENERAL BASIS FUNCTION REQUESTED ganymede (1116)
- Thu Jun 2 '11 3:19pm Suggestions on minor improvements - thanks for your comments Alex Granovsky (808)
- Thu Jun 2 '11 11:27am Huckel routine seems to freeze Luca Maidich (197)
- Mon May 30 '11 9:58am Structure of PUNCH file Mikhail Altaisky (217)
- Sun May 29 '11 5:11pm H_eff in XMCQDPT sanya (200)
- Mon May 23 '11 7:15am Probably bug? Solntsev Pasha (224)
- Thu May 12 '11 1:58pm regarding PC Gomathi (262)
- Wed May 11 '11 2:13pm FSF: fatal error no. 0x00000020 in sub SEQOPN on unit 90 Pedro Silva (156)
- Sat May 7 '11 1:48pm Hardware problem Gena (210)
- Thu May 5 '11 0:20am Different frequency obtained by hessian calculation of the same molecule on different programs Enrico (1412)
- Wed May 4 '11 6:36am Calcium, anions and diffuses functions. Philippe Moussette (153)
- Mon May 2 '11 1:40pm Another Suggestions about CBS methods and Linear dependency problem David G. (171)
- Mon May 2 '11 11:26am Improving RDTDVEC in Firefly 8.0 Pedro Silva (162)
- Wed Apr 27 '11 9:59pm Decrease of CPU utilization Pavel Butrimov (238)
- Sat Apr 23 '11 10:17am Recommended Hardware for doing calculations of optimizition, energy for oligopeptides Alain Igban (214)
- Wed Apr 20 '11 2:08pm Another minor suggestion for v. 8.0 sanya (249)
- Tue Apr 19 '11 6:01pm suggestion for FF8 (surface scan) David G. (227)
- Mon Apr 18 '11 4:59pm Another suggestion.... Pedro Silva (185)
- Sun Apr 17 '11 10:46pm a minor suggestion for Firefly 8.0 Masoud Nahali (193)
- Fri Apr 15 '11 8:23pm Suggestions for the new FF version. Solntsev Pasha (174)
- Wed Apr 13 '11 4:41pm suggestion for Firefly 8.0 B. Koa (306)
- Wed Apr 13 '11 1:23pm Minor suggestion for New version of Firefly (CBS) David G. (169)
- Mon Apr 11 '11 9:01pm Non positive-defined subspace TD matrix error in triplet TDHF Calculation Shane Stevens (102)
- Sat Apr 9 '11 4:20am Need help to develop datagam. Solntsev Pasha (193)
- Fri Apr 8 '11 11:17pm some suggestions for new version of Firefly Masoud Nahali (200)
- Fri Apr 8 '11 11:02pm New Version of firefly: requested modifications Amir Nasser Shamkhali (207)
- Fri Apr 8 '11 8:13pm Firefly version 8.0.0 - suggested minor enhancements. Roman Zubatyuk (431)
- Fri Apr 8 '11 8:37am The trouble with the location of temporary files when I run firefly.mvapich on Chebyshev. Khimich (158)
- Fri Apr 1 '11 0:13am SCF convergence problem Amir Nasser Shamkhali (202)
- Tue Mar 29 '11 6:58pm My contribution in April Fools' Day Vyacheslav (260)
- Tue Mar 29 '11 4:39pm SBKJC David G. (170)
- Fri Apr 1 '11 3:48am Re: SBKJC Amir Nasser Shamkhali (389)
- Sat Mar 26 '11 5:26pm problematic SCF convergence Masoud Nahali (205)
- Fri Mar 25 '11 5:58pm CASSCF optimized orbitals are not orthogonal for XMCQDPT Gena (208)
- Wed Mar 23 '11 10:53am States at CASSCF geometry optimization. Khimich (197)
- Tue Mar 22 '11 6:41pm IRC in DLCs with frozen atoms or coords - is this possible? Denis Zavelev (146)
- Mon Mar 21 '11 9:44pm Firefly memory distribute Ivan (344)
- Mon Mar 21 '11 5:14pm How practically to use given tables VIBRATIONAL-ENTROPY DECOMPOSITION ?, Alexandr (158)
- Fri Mar 18 '11 2:01pm Problematic CASSCF convergence with higher states Thomas (116)
- Tue Mar 15 '11 11:41am How the electronic density for single atoms can be calculated with PC GAMESS ? Mikhail Altaisky (222)
- Sat Mar 12 '11 7:11pm NORB David G. (193)
- Sun Mar 13 '11 1:55am Re: NORB Amir Nasser Shamkhali (221)
- Mon Mar 7 '11 4:15pm huge punch file Masoud Nahali (212)
- Tue Mar 1 '11 7:19pm How to interpret data VIBRATIONAL-ENTROPY DECOMPOSITION? Alexandr (191)
- Sun Feb 27 '11 2:02pm dihedral scan with the use of dlc's, structure deformation at the first step Slava (159)
- Sun Feb 27 '11 8:18am CASSCF dave (191)
- Mon Feb 28 '11 10:05pm Re: CASSCF Amir Nasser Shamkhali (161)
- Sat Feb 26 '11 9:02pm Some problem with MCSCF calculation Khimich (194)
- Fri Feb 25 '11 11:47pm Slow convergence of structural optimization Amir Nasser Shamkhali (195)
- Fri Feb 25 '11 2:49pm Under OS Server 2008 the out-file remains unchanged until the end of the calculation Vyacheslav (189)
- Fri Feb 25 '11 12:09pm Long time optimization Khimich (173)
- Fri Feb 25 '11 7:54am CUDA :: GTX 460 error for 7.1G version yeng-tseng (300)
- Fri Feb 25 '11 0:37am Interpretation SAP coefficients Alexandr (231)
- Thu Feb 24 '11 11:55pm s-squared Masoud Nahali (174)
- Tue Feb 8 '11 10:58pm frequencies in MCSCF Jonas Baltrusaitis (192)
- Tue Feb 8 '11 3:57pm Hessian calculation using SA-CASSCF with symmetry Thomas (277)
- Mon Feb 7 '11 9:38pm Clarification about basis sets and ECPs Luca Maidich (196)
- Mon Feb 7 '11 5:38pm BAD DELOCALIZED COORDINATES Masoud Nahali (177)
- Sun Feb 6 '11 0:29am procprg file in combination with SGE Jonas Baltrusaitis (164)
- Mon Jan 31 '11 1:14am MCSCF state tracking question Thomas (222)
- Sun Jan 30 '11 1:54pm $IRC keyword definition Luca Maidich (156)
- Sun Jan 30 '11 1:29pm problem when runing Firefly in parelell (mpich2) Slava (212)
- Fri Jan 28 '11 6:24pm mpich-mx-1.2.7..7-gcc.i386 Eldar Mamin (213)
- Fri Jan 28 '11 7:27am ICHARG in transition metal (III) complexes DamianB (218)
- Thu Jan 27 '11 10:15pm Breaking the bond of molecule in IRC run Pavel Butrimov (150)
- Tue Jan 25 '11 4:41pm NCONV Masoud Nahali (183)
- Fri Jan 28 '11 3:10pm Re: NCONV Andrei V Scherbinin (144)
- Fri Jan 28 '11 6:03pm Re^2: NCONV Masoud Nahali (150)
- Fri Jan 28 '11 7:00pm Re^3: NCONV Andrei V Scherbinin (151)
- Mon Jan 24 '11 9:51pm Breaking the bond of molecule in IRC run Pavel Butrimov (191)
- Sun Jan 23 '11 5:23pm SCF convergence Masoud Nahali (214)
- Sat Jan 22 '11 1:02am What criterion of comparison of structures by means of Chemcraft?, Alexandr (259)
- Fri Jan 21 '11 4:59pm ECP Basis set in external file Denis Zavelev (245)
- Thu Jan 20 '11 0:15am How to consider HARMONIC ZERO POINT ENERGY? Alexandr (210)
- Tue Jan 11 '11 0:15am linear dependence and gradient out of range errors David G. (384)
- Sun Jan 9 '11 8:55pm runtyp=hessian and PCM Alexandr (406)
- Sat Jan 8 '11 4:58am NO $ECP GROUP FOUND FOR ECP=READ B. Koa (221)
- Sat Jan 8 '11 3:18am z-matrix format and DLC David G. (321)
- Thu Jan 6 '11 6:56pm CPU ALLOTMENT? Alexandr (291)
- Wed Jan 5 '11 11:00pm Firefly with CUDA-enabled MP4 code is now available for Linux Alex Granovsky (2390)
- Wed Jan 5 '11 9:02am Settings for FF over Intel MPI with InfiniBand adapters. Solntsev Pasha (378)
- Sun Jan 2 '11 3:19pm CBS David G. (234)
- Wed Jan 5 '11 12:14pm Re: CBS Alex Granovsky (197)
- Mon Dec 27 '10 1:01pm Firefly 8.0.0 CUDA on GTX460 Jeff Johns (475)
- Fri Dec 24 '10 11:23pm Where KDIAG in the group $GUESS? Alexandr (204)
- Wed Dec 22 '10 11:25pm PCM and the radius of the spheres Alexandr (205)
- Tue Dec 21 '10 8:24pm Firefly 7.1.G/Linux Signal 7 caught issue - patch is now available Alex Granovsky (284)
- Mon Dec 20 '10 7:21pm fixing the position of atoms and partial hessian analysis David G. (222)
- Mon Dec 20 '10 4:06pm Additional XMCQDPT questions Thomas (214)
- Sat Dec 18 '10 3:33am about DLC Gomathi (203)
- Wed Dec 15 '10 3:53pm Speeding-up optimization and vibrational analysis Danas (934)
- Wed Dec 15 '10 0:08am reading a line Masoud Nahali (385)
- Sat Dec 11 '10 10:16am Coulomb integrals in the basis of molecular orbitals Dmitry (230)
- Thu Dec 9 '10 3:38am RPES scan initial coordinates sei higahsiya (194)
- Wed Dec 8 '10 8:37pm Dissociation energy of diatomic molecules David G. (350)
- Tue Dec 7 '10 9:03am State-averaged CASSCF. Solntsev Pasha (191)
- Tue Dec 7 '10 7:16am Different bases for specific atoms tanggo81 (205)
- Sun Dec 5 '10 8:48pm CUDA on SMP running in parallel Alexander (307)
- Wed Dec 1 '10 6:05am about TS search Gomathi (236)
- Tue Nov 30 '10 12:18pm Performance Wohlschlager Christian (234)
- Mon Nov 29 '10 11:47pm disable SOSCF during MCSCF Jonas Baltrusaitis (232)
- Sat Nov 27 '10 12:36pm Linux and Firefly Wohlschlager Christian (272)
- Wed Nov 24 '10 6:37pm Fico Error of "Unable to create/chdir to temporary working directory" Gang Lv (1020)
- Tue Nov 23 '10 5:36pm broken symmetry during MCSCF Jonas Baltrusaitis (639)
- Thu Nov 18 '10 3:51pm Fock matrix in the basis of molecular orbitals Dmitry (216)
- Tue Nov 16 '10 7:36pm Memory for CASSCF(8,8) Solntsev Pasha (246)
- Tue Nov 16 '10 8:50am how to set temperature in input file? Mahesh Bhatt (286)
- Mon Nov 15 '10 2:51pm ERROR: UNABLE TO PROJECT DLC! Yura Vishnevskiy (188)
- Mon Nov 15 '10 12:24pm pcm solvnt with water Mahesh Bhatt (321)
- Sun Nov 14 '10 2:31pm How to calculate zero point energies for molecules or clusters using pcgamess/firefly? Mahesh Bhatt (371)
- Fri Nov 12 '10 11:16pm Half-core-hole calculation with Firefly Gregor Kladnik (198)
- Wed Nov 10 '10 10:25pm Geometry optimization with artifitial restrictions for part of molecule Pavel Semenyuk (245)
- Thu Nov 4 '10 7:50pm Error in calculation on two processors Eldar Mamin (300)
- Mon Nov 1 '10 9:54pm Using ZMT for diatomic calculations. Grigory (330)
- Mon Nov 1 '10 12:02pm New feature in Aimall Vyacheslav (244)
- Thu Oct 28 '10 7:05am Erroneous hessian with PCM. Pavel Strashnov (286)
- Tue Oct 26 '10 1:10pm Tesla c2050 GadievRadik (306)
- Tue Oct 26 '10 7:30am problem in finding the TS Gomathi (245)
- Fri Oct 22 '10 10:59am How to run FF using external basis.lib with ECP basis? Vyacheslav (279)
- Wed Oct 20 '10 3:39am MCSCF. How to get more speed? Solntsev Pasha (284)
- Tue Oct 19 '10 3:42am CD with MCSCF Jonas Baltrusaitis (231)
- Mon Oct 18 '10 1:23am CASSCF/MCQDPT input files questions Thomas (343) {1}
- Sun Oct 17 '10 2:16pm view/edit an input file which includes external basis sets and ECPs B. Koa (220)
- Thu Oct 14 '10 11:58pm Problem with more then 1 node. Solntsev Pasha (249)
- Thu Oct 14 '10 1:29pm Low CPU Utilization on 1 of cluster nodes. Olga (224)
- Thu Oct 14 '10 12:29pm Vibrational frequencies for open shell systems Amir Nasser Shamkhali (232)
- Mon Oct 11 '10 9:47pm error in first start on cluster Eldar Mamin (223)
- Sun Oct 10 '10 1:38pm Spin density matrix for Post-Hartree–Fock Leonid (216)
- Fri Oct 8 '10 4:06pm Geometry Optimization does not converged after many iterations Amir Nasser Shamkhali (282)
- Fri Oct 8 '10 3:09pm Lower Intermediate Energy benjoe rey (225)
- Thu Oct 7 '10 4:42am MG3S basis set Masoud Nahali (230)
- Wed Oct 6 '10 6:44pm NBO 5.0 or 4.0 ... Masoud Nahali (284)
- Tue Oct 5 '10 4:01pm AIM extended wavefunction file or Gaussian checkpoint file Anton Cherkasov (348)
- Fri Oct 1 '10 10:18am Reactant/Product Optimizations benjoe rey (266)
- Wed Sep 29 '10 10:08am error(transforming internals to cartesians),relaxed surface scan with dlc's Slava (265)
- Tue Sep 28 '10 2:58pm SCF problems Pedro Silva (295)
- Mon Sep 27 '10 1:15pm Firefly runs on 1 node on cluster and doesn't run on 2 nodes. Olga (225)
- Sun Sep 26 '10 4:11pm Follow-up on problems (signal 7 caught) running Firefly under latest Linux kernels Alexei Popov (490)
- Fri Sep 24 '10 11:56pm Re:NBO Lucas (253)
- Fri Sep 24 '10 4:58am NBO Lucas (244)
- Fri Sep 24 '10 9:13am Re: NBO Masoud Nahali (207)
- Sat Sep 25 '10 8:17am Re^2: NBO Alex Granovsky (228)
- Tue Sep 21 '10 0:36am relaxed surface scan, problem with coordinates Slava (315)
- Mon Sep 20 '10 2:42pm optimization process and transition state B. Koa (271)
- Sun Sep 12 '10 10:58pm Problem with internal coordinates Pavel Butrimov (405)
- Sat Sep 11 '10 4:36pm about irc Gomathi (306)
- Wed Sep 8 '10 10:37am FireFly Crashes on Ubuntu 10.04: "TID 1880 caught signal 7, exiting" Gregor Kladnik (872)
- Tue Sep 7 '10 2:56pm Perfluorinated carboxylic acid geo opt fails with no indication why. Gordon (254)
- Sun Sep 5 '10 9:03pm decomposition of normal-coordinate vibrational frequencies Slava (270)
- Sun Sep 5 '10 12:19pm external basis sets and pseudo-potentials barfi (265)
- Sat Sep 4 '10 3:11pm Running in parallel on cluster Olga (239) {1}
- Sat Sep 4 '10 5:00am UNABLE TO GENERATE PRINCIPAL AXES, Jonas Baltrusaitis (1041)
- Fri Sep 3 '10 10:31pm Adsorption Pavel Butrimov (348)
- Thu Sep 2 '10 4:36pm -np 2; but only 1 CPU works Masoud Nahali (264)
- Thu Sep 2 '10 1:28pm What types of simple internal coordinates may be indicated in IFZMAT array? Vitali (412)
- Thu Sep 2 '10 6:11am symmetry MCSCF Jonas Baltrusaitis (214)
- Wed Sep 1 '10 10:16pm Problems with FF in Ubuntu 9.10 after a kernel update Reinaldo Pis Diez (418)
- Wed Aug 25 '10 6:52am Continuum Polarizable Conductor Model (CPCM) Calculations Mahesh Bhatt (663)
- Mon Aug 23 '10 4:45pm Firefly Output using Avogadro Ritesh (282)
- Sat Aug 21 '10 4:28pm simultaneous bond scan Jonas Baltrusaitis (261)
- Fri Aug 20 '10 10:10pm "ERROR: UNABLE TO PROJECT DLC!" in RSURFACE dihedral scan Michael D. Bartberger (251)
- Fri Aug 20 '10 4:45am Memory usage during run Ritesh (298)
- Wed Aug 18 '10 4:00pm Error of $Vec reading Vyacheslav (756)
- Wed Aug 18 '10 3:42pm Asterisks instead of numbers in outs Vyacheslav (213)
- Sat Aug 14 '10 11:21pm Freeze cartesian coordinates and optimise using DLC? Neil Berry (283)
- Sat Aug 14 '10 8:13pm problem in running irc Gomathi (260)
- Sat Aug 14 '10 6:49pm MPICH2 64-bit and 32-bit library Farid (385)
- Fri Aug 6 '10 1:18am Multiple single point energy calculations in a single input file. Is it possible or even desirable? Christian jB (310)
- Tue Aug 3 '10 5:54am Frequency Calculations Ritesh (364)
- Fri Jul 30 '10 5:54pm problem in restart hessian. Gomathi (315)
- Tue Jul 27 '10 6:05am CIS optimization state energy moves unreasonably Jonas Baltrusaitis (308)
- Mon Jul 26 '10 7:22pm Running of Firefly using FICO Ritesh (622)
- Mon Jul 26 '10 0:24am ROUNDOFF ERROR IN BEND message when reading a Z matrix Reinaldo Pis Diez (338)
- Mon Jul 19 '10 0:17am core parking "feature" and it's effect on Win 7 x64 6 core Xeon system Jim Kress (496)
- Sun Jul 18 '10 11:37pm CUDA and Parallel Operation Jim Kress (443)
- Fri Jul 16 '10 6:27am Problem in ts search with freezing one constraint Gomathi (371)
- Thu Jul 15 '10 1:13pm Restart of MCQDPT calculations sanya (335)
- Thu Jul 15 '10 12:23pm Problem with el. field calculation in $pcm group Siarhei (486)
- Wed Jul 14 '10 9:08pm define solvents in pcm model Ahmad Mashhadi (323)
- Mon Jul 12 '10 10:29pm IRC difference between .irc and .out files Nick Greeves (313)
- Thu Jul 8 '10 7:58am How can I freez a bond length Vasily (354)
- Wed Jul 7 '10 0:57am more convenient flip-spin initial guess Richard (363)
- Sat Jul 3 '10 4:17am FF internode fails Jonas Baltrusaitis (324)
- Tue Jun 29 '10 12:36pm A problem with TDDFT calculation for a molecule with D2-symmetry Andrii Kulinich (438)
- Tue Jun 29 '10 4:55am 2+2 transition state search Jonas Baltrusaitis (325)
- Sat Jun 26 '10 4:27pm How to calculate desolvation energy using PC GAMESS? Mahesh Bhatt (348)
- Sat Jun 26 '10 10:34am Convergence problems: Almost converged but oscillating Miro Moman (292)
- Thu Jun 24 '10 0:52am negative frequencies after CI opt and huge PUNCH file Jonas Baltrusaitis (279)
- Tue Jun 22 '10 8:26pm Atomic charges for relaxed density in TDDFT sanya (300)
- Mon Jun 21 '10 7:08pm need for pcgamess input in solvent phase Gomathi (294)
- Mon Jun 21 '10 6:11pm Custom hybrid functional Miro Moman (271)
- Sun Jun 20 '10 9:29pm freezing bond length in IRC job Eldar Mamin (314)
- Sun Jun 20 '10 8:04pm MPICH2 version always runs in a single processor (Linux 64-bit) Miro Moman (416)
- Sun Jun 20 '10 2:16pm Truhlar's Functionals M06 and M06-HF? Miro Moman (325)
- Sat Jun 19 '10 11:47pm Circular dichroism with MRSCF Jonas Baltrusaitis (327)
- Sat Jun 19 '10 4:00am Problem running FIREFLY on a 64-bit MPICH2 environment Reinaldo Pis Diez (559)
- Thu Jun 17 '10 10:34pm defines solvent Ahmad Mashhadi (301)
- Sun May 30 '10 10:05pm excited state geometry opt and intersystem crossing Jonas Baltrusaitis (552)
- Fri May 28 '10 4:54pm XMCQDPT2 for ALDET state-averaged results Andrey (398)
- Wed May 26 '10 2:48pm Gamess-US external basis set into FF format Gordon (557)
- Mon May 24 '10 3:00pm Help to create procgrop file for parallel runs with FF on Ubuntu 10 Gordon (548)
- Fri May 21 '10 1:55pm What FF knows about h-shell of AOs? Vyacheslav (359)
- 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 (348)
- Sun May 16 '10 9:07am CIS(D) method in Firefly. Khimich (388)
- Wed May 12 '10 11:00am Problem with wfn file for Aimall (Bayder analysis) Vyacheslav (731)
- Mon May 10 '10 6:47pm How to use RUNTYP=TRUDGE for TDDFT excited state Geometry Optimization Veinardi Suendo (704)
- Tue May 4 '10 8:11pm NOT ENOUGH MEMORY TO USE FASTINTS Reinaldo Pis Diez (371)
- Tue Apr 27 '10 1:46am WTBS + 6-311G mixed basis set Anton Cherkasov (673)
- Wed Apr 21 '10 10:27am firefly on multicore machines Stefan Boresch (492)
- Wed Apr 21 '10 10:03am Mixing basis sets Stefan Boresch (316)
- Tue Apr 20 '10 4:56am Some hardware limitations in firefly CUDA implementation Evgeniy (615)
- Mon Apr 19 '10 4:33pm Particle energy is less than sum of components energies Vyacheslav (363)
- Mon Apr 19 '10 1:20pm New version of the Firefly Commander - FiCo (version 1.1) Pasquale Morvillo (997)
- 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 (362)
- Fri Apr 16 '15 8:46pm Geometry opt. convergence problems with anion Gregor Kladnik (366)
- Thu Apr 15 '10 4:46pm Firefly and CUDA John McKelvey (444)
- Mon Apr 12 '10 12:56pm SA-CASSCF: different behavior between Firefly 7.1.C and 7.1.G Pasquale Morvillo (365)
- Sun Apr 11 '10 9:53am CASPT2 Calculation Suranjan Shil (329)
- Thu Apr 8 '10 6:47pm automatically shut down when running with quadcore Patrick SK Pang (329)
- Wed Apr 7 '10 3:02pm FSF: fatal error no. 0xFFFFFFFB in sub WRITERECEX on unit 30 Andrey (289)
- Wed Apr 7 '10 10:03am Why FF with dlc option demands so much of RAM? Vyacheslav (265)
- Tue Apr 6 '10 7:29pm FATAL: INTEGER OVERFLOW IN -PALDUS- Solntsev Pasha (258)
- Tue Apr 6 '10 11:10am Freezing all torsion angles Khimich (367)
- Fri Apr 2 '10 10:15pm Itanium compatible? Jim Ritchie (304)
- Wed Mar 31 '10 6:19am memory-CPU maximized communication. Dominic P. Guańa (338)
- Tue Mar 30 '10 11:59pm Did it run in parallel? Jim Ritchie (299)
- Mon Mar 29 '10 8:49pm Workarounds for TextWrangler Memory Issues useful for Firefly for Mac Users Thomas Patko (792)
- Sun Mar 28 '10 11:52am Important: Another Windows 7 problem and workaround Alex Granovsky (1421)
- Thu Mar 25 '10 0:47am Whether the line $solvnt...$end works under control of FireFly? Alexandr (380)
- Fri Mar 19 '10 9:23am FF running on cluster with HPC Server 2008 Vyacheslav (320)
- Sun Mar 14 '10 4:47pm Linear dependence in the basis set, spherical basis sets, numerical instability of RHF and MP4(D) Jiri Wiesner (358)
- Thu Mar 11 '10 10:51am Can I run cc-pVTZ using Firefly v7.1? Gordon (464)
- Thu Mar 11 '10 0:24am How to localize Orbital Neeraj Kumar (387)
- Fri Mar 5 '10 12:43pm How to start running Firefly on computer cluster? Olga (296)
- 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 (295)
- Wed Mar 3 '10 5:39pm Problem with amount of memory (linux system) Plato (340)
- Wed Mar 3 '10 4:35pm "PARALLEL VERSION (UNIFIED) RUNNING IN SERIAL MODE USING SINGLE PROCESS", Why does not "in parallel"? Alex Maiorov (315)
- Wed Mar 3 '10 0:59am MP4 computation in SMP (multicore) and parallel mode on a large SMP/multicore node Jiri Wiesner (292)
- Mon Mar 1 '10 12:11pm WRONG NUMBER OF TR MODES Denis_Nikylov (251)
- Thu Feb 25 '10 9:09pm Important information for Windows 7 users Alex Granovsky (2376)
- Thu Feb 25 '10 7:45pm How to make restart at calculations TDDFT? Alexandr (470)
- Tue Feb 23 '10 9:43pm Small cluster for Firefly Veinardi Suendo (305)
- Mon Feb 22 '10 2:44pm catalysis, negative energy activation in MP2 calculation Ronald Conol (303)
- Tue Feb 16 '10 10:34pm Where to take MOLPLT? Alexandr (501)
- Mon Feb 15 '10 6:05pm Using Phenom II X4 with only 2SSDs: how to increase the performance of disk subsystem? Denis Zavelev (309)
- Mon Feb 15 '10 7:16am Firefly 7.1G with CUDA 2.3 Veinardi Suendo (502)
- Sat Feb 6 '10 2:36pm How to calculate T1-S0 energy for phosphorescence emission Fumihito Mohri (442)
- Thu Feb 4 '10 4:27pm this is correct for Raman calculations? pixel (350)
- Wed Feb 3 '10 7:09pm How to restart the SCF calculation? Input file example and command line example Patrick SK Pang (368)
- Mon Feb 1 '10 12:34pm Incompatibility of Firefly 7.1.G with MacMolPlt Dmitry Ryndyk (409)
- Sat Jan 30 '10 0:59am Firefly Bug alex (466)
- Fri Jan 29 '10 1:58am PCM on excited states CIS Pedro Silva (323)
- Thu Jan 28 '10 4:21pm Punching MCHF Optimized Orbitals Davide Vanossi (271)
- Wed Jan 27 '10 11:12pm Restart Iterative Polarizability Calculations Revisited Dani (247)
- Fri Jan 22 '10 6:33pm The same input file produces different single point results on different computers Dmitriy (313)
- Thu Jan 21 '10 6:09pm Memory-related question Davide Vanossi (290)
- Tue Jan 19 '10 10:57pm generating inputs from a large number of geometries P.J.C. Hausoul (288)
- Tue Jan 19 '10 5:32pm About fastdiag Alexis Otero (262)
- Tue Jan 19 '10 8:58am Questions: excitation & emission... Solntsev Pasha (304)
- Mon Jan 18 '10 7:46pm Once again about disk subsystem: SSD vs SAS? Denis Zavelev (241)
- Mon Jan 18 '10 2:42pm temperature keyword Siavash Riahi (324)
- Mon Jan 18 '10 10:39am How to find out, some basis is spherical or cartesian? Vyacheslav (238)
- Fri Jan 15 '10 6:23pm Support MS-MPI for HPC Server 2008 Vyacheslav (247)
- Wed Jan 13 '10 3:17pm HESSIAN NaN, luxiaohua (310)
- Wed Jan 13 '10 6:23am hessian calculate luxiaohua (284)
- Wed Jan 13 '10 6:23am hessian calculate luxiaohua (288)
- Tue Jan 12 '10 10:33pm Book needed on GUGA zulu (264)
- Tue Jan 12 '10 2:19pm homo @ lumo Siavash Riahi (387)
- Sun Jan 10 '10 11:22am ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED luxiaohua (1324)
- Fri Jan 8 '10 5:12pm Geometry optimizations using the SAME input file produce slightly different results when running in parallel mode Davide Vanossi (336)
- Thu Jan 7 '10 0:31am The abusive message is not present, but the first calculated frequency in IR spectrum IMEGIN. Alexandr (2160)
- Tue Jan 5 '10 7:13pm h components of ECPs Dmitriy (402)
- Sat Jan 2 '10 0:02am Huge MP2 corrections alex (521)
- Fri Jan 1 '10 0:03am Huge MP2 dimerization energy alex (403)
- Tue Dec 22 '09 2:40pm EFP with cartesian coordinates failure. Visvaldas Kairys (325)
- Tue Dec 22 '09 12:07pm hessian calculation with Cs and C1 symmetry Valentin Monev (356)
- Sat Dec 19 '09 3:00pm very different UHF energy obained for O triplet state from different programs! ganymede (298)
- Sat Dec 19 '09 2:50am How to set the value of SHIFT to solve the SCF convergence problem Patrick SK Pang (325)
- Fri Dec 18 '09 12:20pm How to improve convergence Vyacheslav (364)
- Wed Dec 16 '09 3:01pm PC GAMESS @ Lustre Maryna V. Krasovska (350)
- Tue Dec 15 '09 4:19pm missed minimum during geometry optimization? Valentin Monev (333)
- Tue Dec 15 '09 7:47am New Firefly 71g version file size Alexei (458)
- Fri Dec 11 '09 7:09am "Ahlrich 2005" basis set: Warning about normalization and ECP bases Dmitry Ryndyk (327)
- Fri Dec 11 '09 0:19am DLC_documentation Richard (498)
- Thu Dec 10 '09 3:47pm How to get Transition structure .. Ronald Conol (459)
- Wed Dec 9 '09 3:28pm Unzipping the Archive davide (481)
- Mon Dec 7 '09 11:17pm 7.1.G DLC timings Norman Shankland (417)
- Sat Dec 5 '09 12:39pm Release of Firefly version 7.1.G Alex Granovsky (462)
- Fri Dec 4 '09 9:00pm Run Hessian prior to Saddle Point Transition State Search Thomas Patko (517)
- Wed Dec 2 '09 8:15pm APPROXIMATE HESSIAN Dmitry Ryndyk (352)
- Tue Dec 1 '09 10:41pm features in next Firefly version Ernst Horkel (465)
- Tue Dec 1 '09 9:04pm ifrzat and dlc Valentin Monev (330)
- Thu Nov 26 '09 12:31pm WinMPI problems Mykyta Khliestov (419)
- Wed Nov 25 '09 11:21pm Combined Firewire 1394a / Gigabit Ethernet link Sergey (335)
- Tue Nov 24 '09 5:22pm Low CPU Usage for PC GAMESS 7.1.F on Win XP Pro x64 Paride Papadia (410)
- Mon Nov 23 '09 0:27am MP2 second half-transformation, AHCI, NCQ, WindowsXP and Windows Vista | 7 Sergey (362)
- Sun Nov 22 '09 5:38pm False negative frequencies Slawomir Janicki (336)
- Fri Nov 20 '09 1:51pm Problems in starting PCGAMESS under Windows HPC Cluster 2008 Thomas (364)
- Tue Nov 17 '09 6:57pm Solid State Disks for Temporary Files? Thomas Patko (343)
- Mon Nov 16 '09 2:40pm xdlb=.t. and mixed=.t. keywords cooperation Sergey (272)
- Mon Nov 16 '09 1:39pm Augmented basis sets for O atoms Sergey (386)
- Mon Nov 16 '09 1:41am ** this message has been deleted ** Alexandr (318)
- Sun Nov 15 '09 11:23pm MP2 vs. MP4 memory demands Sergey (331)
- Sun Nov 15 '09 1:55pm Cn 3 symmetry axis in PC/WIN GAMESS zulu (455)
- Sat Nov 14 '09 8:26pm MP2 climbs uphill? Sergey (263)
- Sat Nov 14 '09 6:46pm MP2 Optimizations Restarts Sergey (274)
- Fri Nov 13 '09 0:28am ** this message has been deleted ** Alexandr (251)
- Tue Nov 10 '09 2:11pm Two variants of Boys-Bernardi's CP method (BSSE) Vyacheslav (452)
- Sat Nov 7 '09 0:27am Theory/basis set for Pd catalysts? Slawomir Janicki (527)
- Thu Nov 5 '09 5:05pm Different basis sets with polarization functions for different atoms Dmitry Ryndyk (429)
- Tue Nov 3 '09 7:03pm FORCING SOSCF calculation Dominic P. Guańa (384)
- Tue Nov 3 '09 8:22am ...at what temperature and state of matter does pc gamess compute the energy? Dominic P. Guańa (364)
- Mon Nov 2 '09 3:55pm Itanium version? Konstantin Tokarev (459)
- Mon Nov 2 '09 9:26am Abnormal binding erngy between H2 and Cu cluster calculated by MP2 JIA HUO (308)
- Sat Oct 31 '09 4:45pm Constrained (partial Hessian) vibrational analysis Dmitry Ryndyk (384)
- Sat Oct 31 '09 3:33pm What does the "d5=1" option do? Vyacheslav (305)
- Wed Oct 28 '09 3:31pm how to compute heat of formation? Dominic P. Guańa (402)
- Mon Oct 26 '09 11:41am Linear Dependence problem in atomic basis. ganymede (357)
- Sun Oct 25 '09 6:44pm Calculation of the lowest triplet state of the Calcium atom. Jos Suijker (401)
- Sat Oct 24 '09 8:53pm unexpected massage Beginner (373)
- Fri Oct 23 '09 10:23pm questions on TDDFT Andrii Kulinich (441)
- Thu Oct 22 '09 10:46pm v7.1.F outdated version? Fa-Gung Fan (372)
- Thu Oct 22 '09 8:42pm need help:heat capacity and entropy calculation Rachel Mae Omongos (294)
- Wed Oct 21 '09 4:48pm unexpected energy curve from rsurface. Dominic P. Guańa (355)
- Fri Oct 16 '09 8:02pm OPTIMIZATION FAILED to converge terry (402)
- Fri Oct 16 '09 4:32pm Parallel excecution of 71F version does not work. Fumihito Mohri (349)
- Thu Oct 15 '09 4:43pm Strange problem with calculation on MP2 level Vyacheslav (342)
- Fri Oct 9 '09 5:41pm Unimolecular decomposition - ideas? Slawomir Janicki (335)
- Thu Oct 8 '09 11:41pm Forecast computing time Thomas (360)
- Wed Oct 7 '09 9:17am Dispersion correction and def2-TZVPP basis set Christian Grunwald (360)
- Wed Oct 7 '09 2:12am Scan through Angle, i have performed rsurface in Torsion Angle but i cant in Angle Dominic P. Guańa (306)
- Tue Oct 6 '09 10:39am Features request ganymede (355)
- Sun Oct 4 '09 6:48am bsse correction using pc gamess/firefly Mahesh Bhatt (463)
- Thu Oct 1 '09 8:07pm Numerical compatibilities versions 6 and 7 Alexey Nikitin (385)
- Wed Sep 30 '09 2:29pm There is some progress in CUDA enabled firefly?? Enrico (365)
- Tue Sep 29 '09 5:21pm optiomize error luxiaohua (340)
- Tue Sep 29 '09 0:26am Problem with EFP Waine (359)
- Sat Sep 26 '09 5:18am BSSE calculation using PC GAMESS/Firefly 7.1C windows version Mahesh Bhatt (346)
- Wed Sep 23 '09 10:00am inadequate mulliken charges and bond orders Andrii Kulinich (407)
- Tue Sep 22 '09 6:49pm relaxed/unrelaxed density excited state properties sanya (305)
- Mon Sep 21 '09 4:51pm Problems faced using PC GAMESS/Firefly 7.1C with Facio and WaxMacMolPlt programs Mahesh Bhatt (375)
- Sun Sep 20 '09 6:38am Calculation of vertical ionization potential by DFT-FZOA Fumihito Mohri (427)
- Sat Sep 19 '09 0:25am Raman frequency for minerals and the first PC Gamess user contact with this software. Andrei Ionut Apopei (420)
- Wed Sep 16 '09 2:40pm File access permissions Talipov Marat R. (379)
- Sun Sep 13 '09 7:10pm Mixed Based Sets Joăo (398)
- Fri Sep 11 '09 10:16am vibronic coupling for different orbitals Peter Liljeroth (383)
- Sun Sep 6 '09 5:14pm surface scan. Dominic P. Guańa (452)
- Fri Sep 4 '09 9:25am What about active space? Alex Maiorov (420)
- Wed Sep 2 '09 3:53pm workstation choice for DFT computations Denis Zavelev (363)
- Tue Sep 1 '09 8:54pm Odd issue involving input coordinates Ned Lieb (310)
- Thu Aug 27 '09 1:59pm Question on input file format Ernst Horkel (381)
- Sun Aug 23 '09 10:33am Implementation of COSMO Fumihito Mohri (459)
- Wed Aug 19 '09 10:52pm UMP2 GUESS=MIX from Gaussian03 = ??? IN PCGAMESS? Alex Maiorov (418)
- Wed Aug 19 '09 4:31pm SA MCSCF calculations. What can i do with orbitals? Please show me an example Alex Maiorov (402)
- Tue Aug 18 '09 2:16pm SA-CASSCF gradients readme Mikhail Mikhailov (424)
- Mon Aug 17 '09 9:36am JOB OF GAMESS TERMINATED -ABNORMALLY- Prashant Kumar (385)
- Sat Aug 15 '09 7:42pm GAMESS (US or PC) and LAN (nework tcp/ip) aleksandr (329)
- Tue Aug 4 '09 4:42pm PC GAMESS Equivalents to Gaussian Job Thomas Patko (515)
- Sat Aug 1 '09 3:12pm mp2 input tuning under Windows 7? Valentin Monev (585)
- Tue Jul 28 '09 2:48pm BAD DELOCALIZED COORDINATES GENERATED!!! mashhadi (554)
- Mon Jul 27 '09 7:10pm TDDFT and MO transitions Solntsev Pasha (412)
- Mon Jul 27 '09 1:35pm Results of standard benchmarks for AMD's Phenom II X4 955 Black Edition 3.2 GHz based system Alex Granovsky (417)
- Mon Jul 27 '09 1:32pm Some news on the CUDA-enabled PC GAMESS/Firefly Alex Granovsky (2077)
- Fri Jul 24 '09 8:17pm restarting polarizability calculation Ahmed Mohammed Mkadmh (368)
- Fri Jul 24 '09 5:10pm DFT and HF exchange control Solntsev Pasha (336)
- Thu Jul 23 '09 11:52pm PC-Gamess installation adusumillivishnu (455)
- Tue Jul 14 '09 4:52pm Help to Determine What Geometry Optimization Engine is Used Thomas Patko (350)
- Fri Jul 10 '09 6:03pm PC GAMESS in a distributed Windows PC network (with 32 bit XPs)? Dr. Andras P. Borosy (332)
- Fri Jul 10 '09 9:10am SCF convergence error of FE4S4 cluster subu (369)
- Thu Jul 9 '09 9:40am scf convergence for large basis sets Andrii Kulinich (566)
- Mon Jul 6 '09 5:23pm New benchmark data Alex Granovsky (454)
- Fri Jul 3 '09 8:51am Plane approximation Khimich (433)
- Wed Jul 1 '09 8:31pm Running Firefly (OpenMPI) with more than 256 CPUS. Pasquale Morvillo (372)
- Mon Jun 22 '09 4:18pm About Interstate Crossings once again Vyacheslav (416)
- Mon Jun 22 '09 10:13am error report! mashhadi (450)
- Thu Jun 18 '09 12:54pm Different initial guess and bond length lead to different results? ganymede (421)
- Tue Jun 9 '09 6:01pm Differences in RHF energies to other programs for some basis sets Stefan Boresch (398)
- Wed Jun 3 '09 1:34pm CI expansion coefficients Pasquale Morvillo (457)
- Tue Jun 2 '09 10:17pm Bond order and valence analysis in Firefly Raul Mera (445)
- Tue Jun 2 '09 10:15pm scf seems to converge, but I obtain wildly fluctuating mp2 gradients Valentin Monev (414)
- Sat May 30 '09 11:17pm New version of Gabedit Abdul-Rahman Allouche (469)
- Wed May 27 '09 11:32am What is recommended hardware for calculations? Alex Maiorov (481)
- Tue May 26 '09 5:59pm Calculated Spectrum from CI calculation Mike (493)
- Tue May 26 '09 4:19pm Mistake in Lanl2dz basis for Na? Vyacheslav (447)
- Tue May 26 '09 10:41am help for charge calculations jaber jahannbin Sardroodi (517)
- Thu May 21 '09 9:13pm Another, very important note on PC GAMESS/Firefly running on Core i7/Xeon 5500/Xeon 3500 (Nehalem core) processors Alex Granovsky (1439)
- Thu May 21 '09 6:12pm Hessian restart option Kseniya (696)
- Thu May 21 '09 2:42pm TDHF: HF vs DFT László Jicsinszky (618)
- Wed May 20 '09 10:04am How to do an efficient CI calculation using Firefly Veinardi Suendo (463)
- Tue May 19 '09 3:18pm Different bases for different atoms Vyacheslav (456)
- Mon May 18 '09 0:15am Windows crash when pcGamess start Conventional work Hossein Hajiabadi (440)
- Fri May 15 '09 10:40am Firefly and GridMPI Veinardi Suendo (416)
- Tue May 12 '09 ECP problem Dnitry (664)
- Tue May 5 '09 11:36am DLC Scan: "Severe error: singular angular variable!" Talipov Marat R. (535)
- Mon May 4 '09 10:50pm GAMESS and periodic calculation Simon (537)
- Mon May 4 '09 9:25pm Total energies of O and S VTur (371)
- Fri May 1 '09 6:46am Error in MOREAD Veinardi Suendo (1218)
- Thu Apr 30 '09 8:18am i have incompatibility of vectors group in transition gamessUS to Pcgames/firefly Alex Maiorov (420)
- Mon Apr 27 '09 10:24pm Problem - RSURFACE without relax VTur (464)
- Sun Apr 26 '09 12:26pm Output Attach of Unknown error M.G.Esfahlani (438)
- Sun Apr 26 '09 12:19pm Unknown error M.G.Esfahlani (386)
- Thu Apr 23 '09 4:41pm Support for Split Basis Sets with Z-Matrix? Thomas Patko (375)
- Wed Apr 22 '09 4:05pm Many methods were tried! mashhadi (416)
- Sun Apr 19 '09 12:06pm "WTBS" Basis Set mashhadi (446)
- Sat Apr 18 '09 11:50am It is not possible to calculate frequency dependent polarizability. Maria (551)
- Fri Apr 17 '09 9:20pm TDDFT use of state symmetry - GAMESS irrep numbering Jim Kress (561)
- Fri Apr 17 '09 12:27pm Odd difference between RHF and UHF MULT=1 results Pedro Silva (525)
- Thu Apr 16 '09 1:06am Constrained Optimization Damodaran Krishnan (584)
- Wed Apr 15 '09 11:53pm Hessian Calculations Boris Petrov (566)
- Tue Apr 14 '09 0:08am Problems with 2D PES scan Lucas (587)
- Sat Apr 11 '09 0:34am Some hints about DeinoMPI Maurizio Ciofalo (502)
- Wed Apr 8 '09 1:42pm Version for run under PBS Vitaliy Gorbenko (546)
- Wed Apr 8 '09 0:27am Important note on PC GAMESS/Firefly running on Core i7/Xeon 5500/Xeon 3500 (Nehalem core) processors Alex Granovsky (676)
- Tue Apr 7 '09 6:44pm MPICH version full statically linked Pasquale Morvillo (554)
- Tue Apr 7 '09 3:17pm XMCQDPT2 Plato (538)
- Fri Apr 3 '09 2:21pm The 64bit PC GAMESS/Firefly? ganymede (548)
- Sun Mar 29 '09 7:02pm Hessian calculation results Boris Petrov (560)
- Fri Mar 27 '09 2:06pm How replace mcqdpt calculations with, corrected xmcqdpt? Alex Maiorov (536)
- Thu Mar 26 '09 2:09am What's mean ERROR! WRONG NUMBER OF TR MODES Enrico (541)
- Wed Mar 25 '09 11:47am ozon - S-SQUARED=0.490 and S-SQUARED=0.000? Alex Maiorov (507)
- Wed Mar 25 '09 3:35am my idea to create pdb file correct?, my idea ofmaking pdf file of cation or anion correct? Mahesh Bhatt (583)
- Tue Mar 24 '09 12:19pm how to construct cation and anion pdb files? Mahesh Bhatt (486)
- Tue Mar 24 '09 0:02am How should i make the command $BASIS GBASIS=acc-pvdz $END, to works?, Alex Maiorov (565)
- Mon Mar 23 '09 2:54pm Fatal error Yevhen (510)
- Sun Mar 22 '09 11:46pm FiCo (Firefly Commander): new version! Pasquale Morvillo (663)
- Fri Mar 20 '09 2:04pm How to write $HeSS group in output file instead of into the punch Enrico (499)
- Fri Mar 20 '09 10:42am how to constructionic pdb file? Mahesh Bhatt (461)
- Thu Mar 19 '09 1:26pm Error during GUGA CI calculation Veinardi Suendo (714)
- Thu Mar 19 '09 5:07am mp2 on quadcore 8GB RAM 2hdds under vista 64 Valentin Monev (549)
- Wed Mar 18 '09 6:52pm Some news on Firefly's documentation Alex Granovsky (583)
- Wed Mar 18 '09 6:12am KDIAG related questions Veinardi Suendo (435)
- Tue Mar 17 '09 9:28am Question about force constants of stretch and bend M.G.Esfahlani (448)
- Tue Mar 17 '09 8:56am Defining fragments for EFP calculations. Raul Mera (511)
- Fri Mar 13 '09 10:37am datagam Solntsev Pasha (613)
- Sat Mar 21 '09 7:24am Re: datagam Veinardi Suendo (433)
- Fri Mar 13 '09 1:47am MP2 CPHF convergence problem and fix Richard (524)
- Thu Mar 12 '09 4:35pm Questions on $EFILED Fumihito Mohri (498)
- Thu Mar 12 '09 10:39am Firefly Commander: A batch job processor! Pasquale Morvillo (585)
- Wed Mar 11 '09 11:18pm Using Firefly to prepare ligands for molecular docking DimitryASuplatov (511)
- Wed Mar 11 '09 10:38am Problems with 2D PES scan Yura Vishnevskiy (612)
- Wed Mar 11 '09 1:40am pcgamess processes and threads Pasquale Morvillo (424)
- Tue Mar 10 '09 11:48pm Troubles with running sequential jobs in Windows machines Maurizio Ciofalo (550)
- Mon Mar 9 '09 1:08pm basis set guide! mashhadi (620)
- Sun Mar 8 '09 5:55pm Running pcgamess on skif-mgu supercluster DimitryASuplatov (471)
- Sun Mar 8 '09 5:21pm UNKNOWN CONNECTION ATOM= ON ZMAT CARD 4 DimitryASuplatov (654)
- Thu Mar 5 '09 3:27pm SAP (SAAP) and oscillator strength relationship Veinardi Suendo (454)
- Thu Mar 5 '09 3:16pm RUNTYP=RAMAN function in recent Firefly Veinardi Suendo (518)
- Wed Mar 4 '09 2:44pm Following excited states in a 1D-scan. Pedro Silva (559)
- Wed Mar 4 '09 11:53am Temperature in Geometry Optimization task Peter (491)
- Wed Mar 4 '09 1:03am Lanthanide (Tm/Sm) ECP problem Mike (738)
- Tue Mar 3 '09 9:02am Geometry of the singlet-triplet MECP Talipov Marat R. (532)
- Mon Mar 2 '09 10:56pm Firefly on ubuntu 64 and openmpi jaber jahannbin Sardroodi (686)
- Sat Feb 28 '09 10:45am How to extract transition life time from TDDFT calculation Veinardi Suendo (556)
- Tue Feb 24 '09 6:29am Firefly version 7.1.F Alex Granovsky (543)
- Mon Feb 16 '09 3:48pm Double and Quad core Xeon mixed prarallel runs troubles Amedeo (524)
- Sun Feb 15 '09 10:46am HOMO and LUMO mashhadi (585)
- Sun Feb 15 '09 8:59am No title! mashhadi (531)
- Sat Feb 14 '09 2:00pm Building OpenMPI 1.2.8 under CentOS 64-bit with Intel Compiler Suite 11.0.074 for pcg71e Veinardi Suendo (1024)
- Fri Feb 13 '09 7:59pm Input with LANL2DZ ECP does not work… Vyacheslav (1091)
- Fri Feb 13 '09 1:21pm NOT ENOUGH MEMORY FOR INTEGRAL GROUP BUFFER Yevhen (512)
- Thu Feb 12 '09 4:13pm PES problems! Alexei (509)
- Wed Feb 11 '09 12:37pm Running parallel pcgamess/firefly using lam/mpi on NIS cluster jaber jahannbin Sardroodi (499)
- Tue Feb 10 '09 1:14pm Error running pcg71e in OpenSUSE 11.0 x64 Veinardi Suendo (712)
- Tue Feb 3 '09 2:27pm How fast/slow is XMCQDPT? Pedro Silva (546)
- Tue Feb 3 '09 6:28am MM/QM in Firefly Raul Mera (637)
- Tue Feb 3 '09 6:22am Percent Contributions of SAP and OSC STR? Mike (613)
- Mon Feb 2 '09 10:58am Firefly & Q9660 CPU Andrey Safonov (1366)
- Sun Feb 1 '09 5:04am new functionals+dispersion correction Jonas Baltrusaitis (616)
- Sat Jan 31 '09 12:56pm SCF DOES NOT CONVERGE AT VIB0 POINT mashhadi (1708)
- Fri Jan 30 '09 1:49pm charge transfer Mahesh Bhatt (607)
- Thu Jan 29 '09 4:46pm Interpretation of spin-orbit coupling constants Fumihito Mohri (579)
- Wed Jan 28 '09 9:19pm divergence gemetrical optimization of tetracene jaber jahannbin Sardroodi (491)
- Mon Jan 26 '09 5:40pm documentation for ISC Vyacheslav (618)
- Mon Jan 26 '09 2:48pm PES scans in Firefly 7.1.E vs. 7.0 Pedro Silva (526)
- Sat Jan 24 '09 9:16pm CCSD(T) Optimization Jamshid Najafpour (646)
- Fri Jan 23 '09 6:25pm Up to date Firefly documentations Veinardi Suendo (583)
- Fri Jan 23 '09 4:49pm Unrestricted versus RESTRICTED open shell calc.: generating graphic orbitals using GABEDIT arvey s. oliveros (1534)
- Thu Jan 22 '09 8:32pm Firefly v. 7.1.E Alex Granovsky (586)
- Thu Jan 22 '09 7:57am 64 bit version of Firefly Veinardi Suendo (572)
- Tue Jan 20 '09 11:21pm PC GAMESS 7.1E build 5190 misidentifies the OS z.entropic (644)
- Fri Jan 16 '09 4:32pm Problems with Input Structures? Thomas Patko (1410)
- Fri Jan 16 '09 2:02am how big can firefly go? Richard (515)
- Thu Jan 15 '09 4:40pm , Intermolecular effects on electron density Miro Moman (488)
- Thu Jan 15 '09 5:03am optimal methodology for the calculation of UV spectra of aromatics z.entropic (512)
- Tue Jan 13 '09 8:51am NVIDIA CUDA implementation on Firefly Veinardi Suendo (700)
- Thu Jan 8 '09 3:40pm Einstein coefficients, cross sections, f values, dipole moments, and all that Solntsev Pasha (556)
- Tue Jan 6 '09 4:25pm Firefly on Intel Core 2 Quard Yevhen (614)
- Mon Jan 5 '09 4:17pm Firefly, mpich and OpenIB Jim Kress (541)
- Mon Jan 5 '09 3:42am PBS/Torque parallel Jonas Baltrusaitis (572)
- Sun Jan 4 '09 11:19pm Crystal modeling Ned Lieb (691)
- Sat Jan 3 '09 8:24pm Why I can not set symmetry in equilibrium geometry? jaber jahannbin Sardroodi (524)
- Fri Jan 2 '09 5:10pm Derivative (vibronic) coupling calculation Yubing.Si (472)
- Thu Jan 1 '09 5:12pm pcgamess multi nodes run and SGE LaoTsao (491)
- Wed Dec 31 '08 5:18am problem with processor share Jonas Baltrusaitis (501)
- Mon Dec 29 '08 3:03am MP2, CCSD(T) unrestricted optimization+frequencies Jonas Baltrusaitis (529)
- Sat Dec 27 '08 5:09pm New questions on spin-orbit coupling constant Fumihito Mohri (854)
- Thu Dec 25 '08 11:32am inputfile and tddft Solntsev Pasha (561)
- Wed Dec 24 '08 11:44am Firefly MPICH version statically linked: performance degradation using multiple nodes. Pasquale Morvillo (605)
- Sun Dec 21 '08 10:46am optimize geometry structure mashhadi (559)
- Sat Dec 20 '08 12:21pm openmpi & pc-gamess Francois (920)