Molcas User's WWWBoard

Note: If you have a problem that you suspect is a bug in molcas, or a proposal for improvement, please report this using our problem report system, rather then posting it here. Then it will get the attention it deserves.

DFT in Molcas - Joe Speyer 20:51:39 8/25/03 (1)
- Re: DFT in Molcas - Roland Lindh 22:27:35 9/03/03 (0)
exporting charge density in real space - Joe Speyer 20:24:21 8/11/03 (0)
SO coupling for non-standard configurations - Coen de Graaf 12:17:40 8/07/03 (7)
- Re: SO coupling for non-standard configurations - Bernd Schimmelpfennig 10:15:19 8/13/03 (6)
work function of Cu2O - tiger-paw 21:44:24 8/02/03 (5)
- structure of Cu2O - Nageh K. Allam 13:43:50 8/25/03 (2)
  - Re: structure of Cu2O - Dhanaraj 06:50:39 9/02/03 (1)
    - Re: structure of Cu2O - Björn Roos 08:46:34 9/03/03 (0)
- Re: work function of Cu2O - Björn Roos 09:32:35 8/13/03 (0)
Parallel installation of MOLCAS 5.4 on AIX Power4 - Bernd Schimmelpfennig 16:16:46 8/01/03 (0)
seward error meassage - hy wei 05:55:34 4/24/03 (1)
- Re: seward error meassage - Valera Veryazov 10:41:18 4/24/03 (0)
ACPF - B. Hajgato 15:52:51 4/08/03 (1)
- ACPF - Per Ake Malmqvist 16:19:07 4/08/03 (0)
Excited state Kirkwood solvation calculations - David Rogers 14:49:16 4/04/03 (12)
- Re: Excited state Kirkwood solvation calculations - mom 10:39:31 9/08/03 (0)
- Re: Excited state Kirkwood solvation calculations - Roland Lindh 16:38:11 4/04/03 (10)
  - Re: Excited state Kirkwood solvation calculations - David Rogers 12:30:29 4/07/03 (9)
    - Re: Excited state Kirkwood solvation calculations - Roland Lindh 12:33:01 4/07/03 (8)
      - Re: Excited state Kirkwood solvation calculations - David Rogers 14:38:52 4/07/03 (7)
        
        Re: Excited state Kirkwood solvation calculations - Roland Lindh 15:30:18 4/07/03 (6)
        
        Re: Excited state Kirkwood solvation calculations - David Rogers 15:45:02 4/07/03 (5)
        
        Re: Excited state Kirkwood solvation calculations - Roland Lindh 15:47:00 4/07/03 (4)
        
        Re: Excited state Kirkwood solvation calculations - Marko Schreiber 12:49:23 6/02/03 (3)
        
        Re: Excited state Kirkwood solvation calculations - Roland Lindh 13:05:31 6/02/03 (1)
the error message of MRCI calculation - hy wei 11:42:24 4/03/03 (0)
the error message of MRCI calculation - hy wei 11:41:47 4/03/03 (0)
Numerical Hessian - Daniel Pelaez Ruiz 10:25:25 4/02/03 (0)
Numerical Hessian - Daniel Pelaez Ruiz 10:25:03 4/02/03 (0)
Problem with STRUCTURE - John Nash 21:23:22 3/28/03 (1)
- Re: Problem with STRUCTURE - Valera Veryazov 14:32:48 3/31/03 (0)
itanium - Coen de Graaf 12:19:15 2/25/03 (1)
- Re: itanium - Valera Veryazov 12:50:12 2/25/03 (0)
how to restart a job - wei hy 13:14:41 2/21/03 (0)
Problem with The table of disk adresses is spoiled? - hy wei 08:19:28 2/20/03 (0)
Problem with The table of disk adresses is spoiled? - hy wei 08:18:17 2/20/03 (0)
How to solve insufficient memory of MOLCASDISK - wei hy 04:00:42 2/19/03 (1)
- Re: How to solve insufficient memory of MOLCASDISK - Roland Lindh 08:38:42 2/19/03 (0)
I just need a few basis functions more... - jellby 17:21:35 2/12/03 (5)
- Re: I just need a few basis functions more... - jellby 18:09:41 2/12/03 (4)
  - Re: I just need a few basis functions more... - Roland Lindh 18:57:07 2/12/03 (3)
    - Re: I just need a few basis functions more... - jellby 19:15:31 2/12/03 (2)
      - Re: I just need a few basis functions more... - Valera Veryazov 21:41:20 2/12/03 (0)
      - Re: I just need a few basis functions more... - Roland Lindh 19:37:59 2/12/03 (0)
inactive electrons in GUGA - Alexander Thiel 13:00:22 2/06/03 (1)
- Re: inactive electrons in GUGA - Per-Olof Widmark 14:29:25 2/06/03 (0)
constrained optimization on the tutorial example fails - Darko Babic 19:49:15 1/24/03 (0)
MOLCAS 5.4 - A T 16:20:34 1/20/03 (2)
- Re: MOLCAS 5.4 - Valera Veryazov 16:56:54 1/20/03 (0)
Running Molcas on a Linux Cluster - Jose C. Corchado 12:57:29 1/16/03 (3)
- Re: Running Molcas on a Linux Cluster - Darko Babic 16:55:10 1/17/03 (1)
  - Re: Running Molcas on a Linux Cluster - Valera Veryazov 17:30:58 1/17/03 (0)
- Re: Running Molcas on a Linux Cluster - Valera Veryazov 13:19:57 1/16/03 (0)
SUN Solaris Forte developer 7 compiler bug - Valera Veryazov 13:58:51 1/07/03 (0)
Failure of test096 with Molcas5.4 / Linux - Darko Babic 20:14:49 12/26/02 (1)
- Re: Failure of test096 with Molcas5.4 / Linux - Valera Veryazov 09:58:20 1/02/03 (0)
Molcas Test failure on IBM p690 - Claudio Redaelli 14:45:54 12/17/02 (1)
- Re: Molcas Test failure on IBM p690 - Valera Veryazov 16:38:24 12/17/02 (0)
more than 20 GBytes of OrdInt? - Coen de Graaf 10:26:23 11/12/02 (2)
- Re: more than 20 GBytes of OrdInt? - roland lindh 10:37:09 11/12/02 (1)
  - Re: more than 20 GBytes of OrdInt? - Juraj Raab 09:08:49 11/20/02 (0)
analytical hessian - juan soto 19:06:53 10/18/02 (0)
RASSI after MS-CASPT2 - Nicolas Ferre' 17:45:02 10/17/02 (0)
efficiency of parallelization? - Darko Babic 19:16:29 10/13/02 (1)
- Re: efficiency of parallelization? - Jesper Wisborg Krogh 11:01:36 10/14/02 (0)
parallel Molcas: more than one machine? - Darko Babic 17:36:38 10/10/02 (2)
- Re: parallel Molcas: more than one machine? - Roland Lindh 12:07:25 10/11/02 (1)
  - Re: parallel Molcas: more than one machine? - Darko Babic 13:48:04 10/11/02 (0)
MRCI: Error in IJKL IVL. - Jose Luis Pascual 12:03:56 10/10/02 (1)
- Re: MRCI: Error in IJKL IVL. - Per Ake Malmqvist 12:16:45 10/12/02 (0)
Supersymmetry II - Balazs Hajgato 23:52:52 10/09/02 (3)
- Re: Supersymmetry II - 10:11:38 10/10/02 (1)
- Re: Supersymmetry II - Balazs Hajgato 23:59:49 10/09/02 (0)
Supersymmetry - Balazs Hajgato 14:55:40 10/02/02 (0)
MOLCAS Memory Allocation - John Nash 15:03:07 9/25/02 (0)
Molcas5.2 Test Failure on HP - Claudio Redaelli 09:32:03 9/20/02 (0)
Memory Limit in Molcas5.2 - Markus Oppel 15:49:28 9/16/02 (1)
- Re: Memory Limit in Molcas5.2 - Valera Veryazov 16:51:10 2/14/03 (0)
molcas verify failure - Claudio Redaelli 11:23:56 9/16/02 (1)
- Re: molcas verify failure - Valera Veryazov 15:35:26 9/16/02 (0)
How are normalized the AO's in the Seward output? - Vincent Brems 13:51:54 9/10/02 (2)
- Re: How are normalized the AO's in the Seward output? - Roland Lindh 13:41:06 9/11/02 (1)
  - Re: How are normalized the AO's in the Seward output? - Vincent Brems 16:45:56 9/11/02 (0)
Re: Re: Ionization Potential -vs- Work Function - Dr. A. A. Alagiriswamy 17:43:03 8/30/02 (0)
compiling under Solaris - Agnes Szabados 12:40:44 8/15/02 (0)
MOLCAS GUI - A T 11:51:34 7/18/02 (5)
- Re: MOLCAS GUI - Valera Veryazov 11:59:19 7/18/02 (3)
  - Re: MOLCAS GUI - A T 12:11:53 7/18/02 (2)
    - Re: MOLCAS GUI - Valera Veryazov 13:01:03 7/18/02 (1)
      - Re: MOLCAS GUI - A T 14:39:05 7/18/02 (0)
MOLCAS GUI - A T 14:04:44 6/25/02 (4)
- Re: MOLCAS GUI - Valera Veryazov 14:16:22 6/25/02 (3)
  - Re: MOLCAS GUI - A T 16:10:42 6/25/02 (2)
    - Re: MOLCAS GUI - Valera Veryazov 16:18:02 6/25/02 (1)
      - Re: MOLCAS GUI - A T 09:55:38 6/26/02 (0)
RASSCF big basis - Balazs Hajgato 18:04:10 6/11/02 (4)
- Re: RASSCF big basis - Balazs Hajgato 12:48:33 6/14/02 (0)
- Re: RASSCF big basis - Coen de Graaf 11:09:50 6/13/02 (0)
- Re: RASSCF big basis - Roland Lindh 05:11:57 6/12/02 (0)
- Re: RASSCF big basis - balazs hajgato 18:05:30 6/11/02 (0)
Parallel Job Failure - Helen Tsui 18:16:38 5/29/02 (0)
ccsort - Balazs Hajgato 16:27:31 5/29/02 (4)
- Re: ccsort - Per Ake Malmqvist 10:03:16 5/31/02 (1)
  - Re: ccsort - Balazs Hajgato 23:37:18 6/04/02 (0)
rasscf maxBLB and maxROT values - Alessandro Cembran 10:42:47 5/28/02 (2)
- Re: rasscf maxBLB and maxROT values - Björn Roos 07:48:59 5/29/02 (0)
Seward: nStk exceeds limits (nStk>lStk) - Julien Bossert 10:36:10 5/28/02 (1)
- Re: Seward: nStk exceeds limits (nStk>lStk) - Roland Lindh 06:08:11 6/12/02 (0)
Running test suites in parallel - Failed Tests - Helen Tsui 16:42:04 5/27/02 (0)
parallel job examples and guide - Helen Tsui 15:11:29 5/23/02 (2)
- Re: parallel job examples and guide - Roland Lindh 03:02:43 5/24/02 (1)
  - Re: parallel job examples and guide - Helen Tsui 11:33:59 5/24/02 (0)
parallel job examples and guide - Helen Tsui 14:57:57 5/23/02 (0)
Lucita - Helen Tsui 14:55:46 5/23/02 (1)
- Re: Lucita - Roland Lindh 03:04:43 5/24/02 (0)
parallel test jobs - Helen Tsui 14:25:54 5/23/02 (1)
- Re: parallel test jobs - Roland Lindh 03:06:47 5/24/02 (0)
Compiliing parallel Molcas using MPI - Error - Helen Tsui 12:01:32 5/23/02 (2)
- Re: Compiliing parallel Molcas using MPI - Error - Roland Lindh 12:20:33 5/23/02 (1)
  - Re: Compiliing parallel Molcas using MPI - Error - Helen Tsui 12:28:57 5/23/02 (0)
Thermodynamic properties - Balazs Hajgato 19:14:48 5/13/02 (0)
Localized orbitals/CAS - Pablo Wessig 14:37:43 5/02/02 (1)
- Re: Localized orbitals/CAS - Björn Roos 07:59:16 5/29/02 (0)
CCSD - Balazs Hajgato 17:23:00 5/01/02 (1)
- Re: CCSD - Valera Veryazov 17:43:13 5/01/02 (0)
error in Seward (disk space problem?) - Mark Seierstad 16:47:34 4/24/02 (2)
- Re: error in Seward (disk space problem?) - Roland Lindh 11:51:26 4/25/02 (1)
  - Re: error in Seward (disk space problem?) - Mark Seierstad 19:30:58 5/03/02 (0)
Ionization Potential -vs- Work Function - Big Mike 02:29:23 4/19/02 (6)
- Re: Ionization Potential -vs- Work Function - Björn Roos 08:04:57 5/29/02 (5)
  - Re: Ionization Potential -vs- Work Function - H. Tomasz Grzybowski 19:29:32 8/19/02 (0)
  - Re: Ionization Potential -vs- Work Function - Dr. A. A. Alagiriswamy 16:05:33 7/16/02 (2)
    - Re: Ionization Potential -vs- Work Function - Dr. A*Alagiriswamy*A 17:31:47 8/30/02 (1)
  - Re: Ionization Potential -vs- Work Function - serife 07:09:25 7/08/02 (0)
GENANO problem - Andrew Gilbert 18:34:45 4/11/02 (2)
- Re: GENANO problem - williejmagic 09:50:09 6/23/02 (0)
- Re: GENANO problem - Per-Olof Widmark 12:44:02 5/02/02 (0)
MPI on Sun - Juraj Raab 13:34:01 4/11/02 (1)
- Re: MPI on Sun - Jack 10:39:30 9/08/03 (0)
Problem with frequency calculations - Mahalakshmi Sahasranaman 00:47:05 3/31/02 (1)
- Re: Problem with frequency calculations - Roland Lindh 23:23:24 4/02/02 (0)
polarizability calculations - Tomasz Borowski 17:24:59 3/27/02 (4)
- Re: polarizability calculations - Mohamed Zaki Nagmeldin 20:50:01 10/01/02 (1)
  - Re: polarizability calculations - D.Balamurugab 08:36:29 7/20/03 (0)
- Re: polarizability calculations - emine oxtekin 11:30:57 5/27/02 (0)
- Re: polarizability calculations - Roland Lindh 23:26:45 4/02/02 (0)
CASVB molden input file - Takao Kobayashi 03:53:51 3/26/02 (7)
- Re: CASVB molden input file - Valera Veryazov 11:41:52 3/26/02 (5)
definition of the file size limit - Yukako Asano 12:17:11 3/15/02 (2)
- Re: definition of the file size limit - Roland Lindh 23:32:07 4/02/02 (0)
Re: Order of CASVB orbitals (continued) - Takao Kobayashi 07:52:31 3/08/02 (0)
Re: MOLCAS billboard clean up. - Valera Veryazov 17:43:19 2/22/02 (0)