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Wed Jun 21 '17 1:08pm Use of a particular point group in the calculation GrEv (7)
Tue Jun 20 '17 8:56pm LARGE difference (0.03 Hartree) in SCF energy for the same geometry in D3 and C2 symmetry GrEv (12)
Thu Jun 15 '17 11:04pm Is this spin-orbit calc on SnH legit? David Shobe (10)
Sat Jun 10 '17 1:57pm XMCQDPT2 ground- and excited-state dipole moments Dawid (18)

Tue Jun 13 '17 5:39pm Re: XMCQDPT2 ground- and excited-state dipole moments Alex Granovsky (16)

Tue Jun 13 '17 9:10pm Re^2: XMCQDPT2 ground- and excited-state dipole moments Dawid (13)

Tue Jun 13 '17 10:05pm Re^3: XMCQDPT2 ground- and excited-state dipole moments Alex Granovsky (13)

Fri Jun 9 '17 6:30pm no spin-orbit splitting in Sn triplet 5s2 5p2? David Shobe (13)

Tue Jun 13 '17 5:37pm Re: no spin-orbit splitting in Sn triplet 5s2 5p2? Alex Granovsky (13)

Thu Jun 8 '17 1:44pm guess=moread apparently not working well with ecp=read Pedro Silva (21)

Fri Jun 9 '17 7:17pm Re: guess=moread apparently not working well with ecp=read David Shobe (13)
Tue Jun 13 '17 8:48pm Re: guess=moread apparently not working well with ecp=read Alex Granovsky (13)

Thu Jun 15 '17 9:57am Re^2: guess=moread apparently not working well with ecp=read Alex Granovsky (11)

Wed Jun 7 '17 3:59pm Optimize the DA-complexe geometry using PCM Khimich (21)

Thu Jun 15 '17 3:41pm Re: Optimize the DA-complexe geometry using PCM Alex Granovsky (14)

Tue Jun 6 '17 0:36am $TRANST group documentation? David Shobe (19)

Tue Jun 6 '17 9:42pm Re: $TRANST group documentation? Thomas Pijper (17)

Mon Jun 5 '17 2:45pm CASSCF stalls for big job on 24 processors Dawid (24)

Tue Jun 13 '17 9:44pm Re: CASSCF stalls for big job on 24 processors Alex Granovsky (12)

Mon Jun 5 '17 1:44am How can one twist phenanthroline ligands in Cu(phen)2+ during PES scan? olgerdovich (22)
Wed May 31 '17 1:34pm Spin-Orbit coupling at XMCQDPT2 level? GrEv (21)

Wed May 31 '17 9:03pm Re: Spin-Orbit coupling at XMCQDPT2 level? Alex Granovsky (26)

Tue May 30 '17 3:32pm Running Firefly in the cloud (Amazon Web Services and the like) Michal Krompiec (24)

Wed Jun 14 '17 7:39pm Re: Running Firefly in the cloud (Amazon Web Services and the like) Alex Granovsky (14)

Sat May 27 '17 10:14pm Firefly on MacBook Air- Restarts Masoud Nahali (26)

Tue Jun 13 '17 11:38pm Re: Firefly on MacBook Air- Restarts Alex Granovsky (10)

Fri May 26 '17 6:05am Problem on runging Firefly 8.2 with openmpi 1.8.x and 2.0.x Panwang Zhou (27)

Wed Jun 14 '17 0:02am Re: Problem on runging Firefly 8.2 with openmpi 1.8.x and 2.0.x Alex Granovsky (10)

Wed Jun 14 '17 3:46am Re^2: Problem on runging Firefly 8.2 with openmpi 1.8.x and 2.0.x Panwang Zhou (8)

Tue May 23 '17 11:03pm spin-orbit prerequisites David Shobe (29)

Sun May 28 '17 2:38am Re: spin-orbit prerequisites David Shobe (18)

Sat May 20 '17 0:45am Distortion constants Eugen (38)

Thu May 25 '17 8:16pm Re: Distortion constants Alex Granovsky (25)

Wed May 17 '17 1:51pm Running Firefly in AWS? Michal Krompiec (36)
Sat May 13 '17 11:38am Different ROHF energies in GAMESS, MOLPRO and ORCA Bernhard Dick (218)

Thu Jun 15 '17 4:01pm Re: Different ROHF energies in GAMESS, MOLPRO and ORCA Alex Granovsky (105)

Tue Apr 25 '17 4:28pm With respect to which point is the permanent dipole moment calculated? GrEv (460)

Sat Apr 29 '17 2:12am Re: With respect to which point is the permanent dipole moment calculated? Alex Granovsky (450)

Tue Apr 25 '17 2:23pm Some general questions on CP-MCSCF and options related to computing 2e-integrals GrEv (475)

Tue Apr 25 '17 3:16pm Re: Some general questions on CP-MCSCF and options related to computing 2e-integrals Alex Granovsky (72)

Tue Apr 25 '17 3:36pm Re^2: Some general questions on CP-MCSCF and options related to computing 2e-integrals GrEv (42)

Tue Apr 25 '17 4:02pm Re: Some general questions on CP-MCSCF and options related to computing 2e-integrals Alex Granovsky (42)

Tue Apr 25 '17 4:19pm Re^2: Some general questions on CP-MCSCF and options related to computing 2e-integrals GrEv (33)

Sat Apr 29 '17 2:29am Re^3: Some general questions on CP-MCSCF and options related to computing 2e-integrals Alex Granovsky (36)

Thu Apr 20 '17 3:49pm What average speed-up of XMCQDPT2 calculations can be expected due to RI? GrEv (70)

Fri Apr 21 '17 0:45am Re: What average speed-up of XMCQDPT2 calculations can be expected due to RI? Alex Granovsky (84)

Fri Apr 14 '17 10:52am How to interpret the values for ivec1 and igrp1 variables? Setia (164)

Thu Apr 20 '17 8:49pm Re: How to interpret the values for ivec1 and igrp1 variables? Alexei Popov (47)

Tue Apr 11 '17 3:38pm numbering of states with ALDET-MCSCF, (X)MCQDPT2, and Conical Intersections Bernhard Dick (170)

Wed Apr 19 '17 5:00pm Re: numbering of states with ALDET-MCSCF, (X)MCQDPT2, and Conical Intersections GrEv (41)
Thu Apr 20 '17 10:52pm Re: numbering of states with ALDET-MCSCF, (X)MCQDPT2, and Conical Intersections Alex Granovsky (38)

Tue Apr 11 '17 3:11pm memory allocation for CASSCF Alexandra Tsybizova (102)

Tue Apr 11 '17 11:21pm Re: memory allocation for CASSCF Alex Granovsky (67)
Fri Apr 21 '17 2:48pm Re: memory allocation for CASSCF Alex Granovsky (31)

Fri Apr 21 '17 6:56pm Re^2: memory allocation for CASSCF Alexandra Tsybizova (35)
Wed May 24 '17 2:33pm Re^2: memory allocation for CASSCF Alexandra Tsybizova (23)

Thu May 25 '17 8:11pm Re^3: memory allocation for CASSCF Alex Granovsky (21)
Thu Jun 15 '17 4:24pm Re^3: memory allocation for CASSCF Alex Granovsky (14)

Thu Jun 15 '17 5:18pm Re^4: memory allocation for CASSCF Alexandra Tsybizova (9)

Thu Jun 15 '17 6:16pm Re^5: memory allocation for CASSCF Alex Granovsky (10)

Mon Jun 19 '17 1:16pm Re^6: memory allocation for CASSCF Alexandra Tsybizova (6)

Fri Apr 7 '17 4:07pm Printing MP2 natural orbitals in the output file (to be used for visualization) GrEv (84)

Tue Apr 11 '17 7:39pm Re: Printing MP2 natural orbitals in the output file (to be used for visualization) Alex Granovsky (48)

Wed Apr 12 '17 12:04pm Re^2: Printing MP2 natural orbitals in the output file (to be used for visualization) GrEv (33)

Fri Apr 21 '17 4:58pm Re^3: Printing MP2 natural orbitals in the output file (to be used for visualization) Alex Granovsky (25)

Fri Mar 31 '17 3:52pm Crash: ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN Bernhard Dick (114)

Thu Apr 6 '17 9:29pm Re: Crash: ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN Alex Granovsky (69)

Mon Mar 27 '17 11:18am crash in SURFACE scan in routine SRFONE Bernhard Dick (109)

Tue Mar 28 '17 4:45pm Re: crash in SURFACE scan in routine SRFONE Alex Granovsky (94)

Thu Mar 30 '17 9:36pm here are the input and output files Bernhard Dick (41)

Fri Mar 31 '17 8:14pm Re: here are the input and output files Alex Granovsky (58)

Fri Mar 24 '17 2:07pm Firefly 64-bit code? Alexandra Tsybizova (111)

Tue Mar 28 '17 3:54pm Re: Firefly 64-bit code? Alex Granovsky (78)

Tue Mar 28 '17 7:47pm Re^2: Firefly 64-bit code? Alexandra Tsybizova (68)

Thu Mar 23 '17 12:58pm Errors running Firefly Alexandra Tsybizova (97)

Tue Mar 28 '17 1:02pm Re: Errors running Firefly Alexandra Tsybizova (36)

Tue Mar 28 '17 3:26pm Re^2: Errors running Firefly Alex Granovsky (45)

Wed Mar 29 '17 12:17pm Re^3: Errors running Firefly Alexandra Tsybizova (46)

Wed Mar 22 '17 0:37am crash after MCSCF in routine DOVESHIFTX Bernhard Dick (70)

Tue Mar 28 '17 3:33pm Re: crash after MCSCF in routine DOVESHIFTX Alex Granovsky (34)

Thu Mar 30 '17 9:46pm Re^2: crash after MCSCF in routine DOVESHIFTX: ZIP with files Bernhard Dick (35)

Mon Apr 17 '17 11:53am Re^3: crash after MCSCF in routine DOVESHIFTX: ZIP with files Alex Granovsky (27)

Tue Mar 21 '17 4:27am Crossing between a singlet and a triplet state Bernhard Dick (83)

Tue Mar 21 '17 7:32pm Re: Crossing between a singlet and a triplet state Alex Granovsky (74)

Sat Mar 18 '17 3:09pm WFX by Firefly with the support of ECP Wenli Zou (85)

Sun Mar 19 '17 10:09pm Re: WFX by Firefly with the support of ECP Alex Granovsky (63)

Sat Mar 18 '17 10:54am How to do an unrelaxed SURFACE scan of a dihedral angle in DLC? Bernhard Dick (62)

Sun Mar 19 '17 10:30pm Re: How to do an unrelaxed SURFACE scan of a dihedral angle in DLC? Alex Granovsky (45)

Thu Mar 16 '17 2:00pm Can we study Fermi level shifting in FIREFLY? Siddheshwar Chopra (75)

Wed Mar 29 '17 0:36am Re: Can we study Fermi level shifting in FIREFLY? Alex Granovsky (43)

Wed Mar 29 '17 6:22am Re^2: Can we study Fermi level shifting in FIREFLY? Siddheshwar Chopra (32)

Wed Mar 15 '17 11:46pm BSSE with DFT Adnan AK (82)

Thu Mar 16 '17 1:57pm Re: BSSE with DFT Siddheshwar Chopra (71)

Tue Mar 14 '17 5:56pm Dump of registers follows (caught signal 11) Andrey Degtyarev (130)

Sat Mar 18 '17 3:25pm Re: Dump of registers follows (caught signal 11) Alex Granovsky (40)

Thu Mar 9 '17 10:31pm A VALUE WAS GIVEN FOR A VARIABLE H NOT FOUND IN THE Z-MATRIX Dawid (100)

Sat Mar 11 '17 8:30pm Re: A VALUE WAS GIVEN FOR A VARIABLE H NOT FOUND IN THE Z-MATRIX Alex Granovsky (80)

Mon Mar 13 '17 11:49am Re^2: A VALUE WAS GIVEN FOR A VARIABLE H NOT FOUND IN THE Z-MATRIX Dawid (51)

Wed Mar 22 '17 11:15am Re^3: A VALUE WAS GIVEN FOR A VARIABLE H NOT FOUND IN THE Z-MATRIX Dawid (36)

Tue Mar 28 '17 9:34pm Re^4: A VALUE WAS GIVEN FOR A VARIABLE H NOT FOUND IN THE Z-MATRIX Alex Granovsky (36)

Wed Mar 29 '17 10:38am Re^5: A VALUE WAS GIVEN FOR A VARIABLE H NOT FOUND IN THE Z-MATRIX Dawid (38)

Wed Mar 29 '17 11:17pm Re^6: A VALUE WAS GIVEN FOR A VARIABLE H NOT FOUND IN THE Z-MATRIX Alex Granovsky (34)

Thu Mar 30 '17 9:38am Re^7: A VALUE WAS GIVEN FOR A VARIABLE H NOT FOUND IN THE Z-MATRIX Dawid (38)

Thu Mar 30 '17 2:51pm Re^8: A VALUE WAS GIVEN FOR A VARIABLE H NOT FOUND IN THE Z-MATRIX Alex Granovsky (30)

Sun Mar 5 '17 3:41pm keyword FRGCUT not recognized in $DRC group Bernhard Dick (107)

Sat Mar 11 '17 9:40am Re: keyword FRGCUT not recognized in $DRC group Alex Granovsky (54)

Mon Mar 13 '17 9:41am Re^2: keyword FRGCUT not recognized in $DRC group Bernhard Dick (42)

Sun Mar 19 '17 8:51pm Re^3: keyword FRGCUT not recognized in $DRC group Alex Granovsky (45)

Sat Mar 4 '17 12:09pm Polarizability and hyperpolarzability computation in firefly Adnan AK (123)

Mon Mar 20 '17 10:18pm Re: Polarizability and hyperpolarzability computation in firefly Alex Granovsky (61)

Tue Feb 28 '17 4:32pm Inaccuracy in the manual GrEv (124)

Tue Feb 28 '17 10:52pm Re: Inaccuracy in the manual Thomas Pijper (110)

Sun Feb 26 '17 9:09pm electrostatic calculation stops Masoud Nahali (101)

Wed Mar 1 '17 2:56pm Re: electrostatic calculation stops Alex Granovsky (84)

Fri Feb 24 '17 2:18pm SA2-CAS(2,2) calculation with cistep=ALDET and ISPIN=0 GrEv (103)

Sat Feb 25 '17 3:31pm Re: SA2-CAS(2,2) calculation with cistep=ALDET and ISPIN=0 Thomas Pijper (87)
Sat Feb 25 '17 10:29pm Re: SA2-CAS(2,2) calculation with cistep=ALDET and ISPIN=0 Alex Granovsky (65)

Mon Feb 27 '17 9:38pm Re^2: SA2-CAS(2,2) calculation with cistep=ALDET and ISPIN=0 GrEv (59)

Wed Mar 1 '17 0:11am Re^3: SA2-CAS(2,2) calculation with cistep=ALDET and ISPIN=0 Thomas Pijper (51)

Fri Mar 3 '17 0:15am Re^4: SA2-CAS(2,2) calculation with cistep=ALDET and ISPIN=0 Alex Granovsky (54)

Sun Mar 5 '17 4:54pm Re^3: SA2-CAS(2,2) calculation with cistep=ALDET and ISPIN=0 Bernhard Dick (46)

Tue Mar 28 '17 9:39pm Re^4: SA2-CAS(2,2) calculation with cistep=ALDET and ISPIN=0 Alex Granovsky (30)

Tue Feb 21 '17 11:35pm Job does not stop after TIMLIM is reached Bernhard Dick (82)

Fri Feb 24 '17 0:10am Re: Job does not stop after TIMLIM is reached Alex Granovsky (63)

Sun Feb 19 '17 9:51am Optimize degenerate states in state-av. MCSCF: GEO-OK no longer supported? Bernhard Dick (100)

Mon Feb 20 '17 5:08pm Re: Optimize degenerate states in state-av. MCSCF: GEO-OK no longer supported? Alex Granovsky (84)

Tue Feb 21 '17 11:51pm