Molcas User's WWWBoard (Jul. 1999-Feb. 2002)

This is an archive of old messages, please, do not post!

New Messages

CASPT2 geometry optimizations - Albert Solé 18:50:44 2/20/02 (1)
- Re: CASPT2 geometry optimizations - Per-Olof Widmark 07:25:36 2/21/02 (0)
- Re: CASPT2 geometry optimizations - Roland Lindh 07:25:36 2/21/02 (0)
Sample runs - Per-Olof Widmark 10:37:17 2/15/02 (0)
Dyson orbitals with MOLCAS - Benoit BRAIDA 09:21:56 2/14/02 (1)
- Re: Dyson orbitals with MOLCAS - Per Åke Malmqvist 09:35:27 2/14/02 (0)
Order of CASVB orbitals - Takao Kobayashi 09:16:45 2/14/02 (3)
- Re: Order of CASVB orbitals - Thorstein Thorsteinsson 09:58:11 2/14/02 (2)
  - Re: Order of CASVB orbitals - Takao Kobayashi 06:11:03 2/15/02 (1)
    - Re: Order of CASVB orbitals - Thorstein Thorsteinsson 14:24:03 2/15/02 (0)
RAF-R Basis set - Balázs Hajgató 12:03:47 2/13/02 (1)
- Re: RAF-R Basis set - Ulf Wahlgren 21:15:26 2/21/02 (0)
how to define the charge - glen 09:23:18 1/21/02 (1)
- Re: how to define the charge - Per-Olof Widmark 09:46:43 1/23/02 (0)
Seward ACES2 interface - Balázs Hajgató 12:05:20 1/18/02 (1)
- Re: Seward ACES2 interface - Roland Lindh 12:12:20 1/18/02 (0)
gnumake - Per-Olof Widmark 11:46:43 1/18/02 (0)
parameter lStk - Marko Schreiber 14:37:55 1/14/02 (1)
- Re: parameter lStk - Per-Olof Widmarl 10:49:32 1/18/02 (0)
Problems with '!'-statement (Linux) - Pablo Wessig 13:12:55 1/13/02 (1)
- Re: Problems with '!'-statement (Linux) - Valera Veryazov 09:43:54 1/14/02 (0)
Alter orbitals in RASSCF - Pablo Wessig 11:00:29 12/30/01 (1)
- Re: Alter orbitals in RASSCF - Roland Lindh 16:02:47 12/30/01 (0)
Direct RASSCF - Eric Brown 21:33:06 11/21/01 (1)
- Re: Direct RASSCF - Roland Lindh 09:07:03 11/22/01 (0)
Sorry, but once again about SDCI - Evgeniy 14:35:39 11/21/01 (1)
- Re: Sorry, but once again about SDCI - perake 09:18:13 11/22/01 (0)
SDCI with several roots - Evgeniy 19:06:36 11/20/01 (1)
- Re: SDCI with several roots - perake 08:37:29 11/21/01 (0)
AMFI - Balazs Hajgato 21:03:34 11/12/01 (1)
- Intel compiler... - Valera Veryazov 15:00:44 11/13/01 (0)
CCSD calculation scheme in MOLCAS5.2 - Aggelos Avramopoulos 12:54:51 11/01/01 (1)
- Re: CCSD calculation scheme in MOLCAS5.2 - Per-Olof Widmark 16:23:09 11/01/01 (0)
Open-Shell Total Energies - Yannis G. Lazarou 13:50:51 10/29/01 (1)
- Re: Open-Shell Total Energies - Per-Olof Widmark 15:56:31 10/29/01 (0)
installation on linux - Glen Jie 14:14:21 9/28/01 (1)
- Re: installation on linux - Per-Olof Widmark 15:26:58 9/28/01 (0)
rassi - I. Antol 17:52:55 9/19/01 (1)
- Re: rassi - Roland Lindh 09:17:37 10/04/01 (0)
restarting numerical calcn - Nigel Moriarty 22:44:23 9/18/01 (1)
- Re: restarting numerical calcn - Mariusz Sterzel 18:54:03 9/19/01 (0)
Electrostatic potential - Rafael R. Pappalardo 12:15:53 9/10/01 (1)
- Re: Electrostatic potential - Roland Lindh 11:14:54 9/23/01 (0)
population analysis with RASSCF - Martinez Jean-Raphael 15:10:29 9/03/01 (3)
- Re: population analysis with RASSCF - Samira mecabih 12:30:16 10/30/01 (0)
- Re: population analysis with RASSCF - Coen de Graaf 15:08:13 9/12/01 (0)
- Re: population analysis with RASSCF - Per Åke Malmqvist 14:18:43 9/06/01 (0)
cpp flags - Juraj Raab 18:21:30 7/13/01 (2)
- Re: cpp flags - Jill 09:16:16 9/08/01 (0)
- Re: cpp flags - Jesper Wisborg Krogh 12:59:19 7/24/01 (0)
20Gb on a 64bit machine? - Balázs Hajgató 11:23:31 7/11/01 (1)
- Re: 20Gb on a 64bit machine? - Balázs Hajgató 09:44:42 9/04/01 (0)
ANO-R and REL basis set libraries - Per-Olof Widmark 10:28:33 7/02/01 (0)
Max number of symmetry independent centers - Agris Klimkans 23:27:10 6/30/01 (2)
- Re: Max number of symmetry independent centers - Coen de Graaf 15:17:38 7/11/01 (1)
  - Eric Shmookler, M.D. : Max number of symmetry independent centers - Eric Shmookler, M.D. 15:57:16 2/05/02 (0)
Mass weighted normal modes - Kevin Bartlett 11:16:36 6/28/01 (1)
- Re: Mass weighted normal modes - Jonna Stalring 15:27:01 7/03/01 (0)
properties with castp2 - Jan Franz 09:19:21 6/25/01 (1)
- Re: properties with castp2 - Per Ake Malmqvist 10:01:58 6/25/01 (0)
Tests - Moroni Laura 16:18:49 6/15/01 (3)
- Re: Tests - Per-Olof Widmark 17:03:54 6/15/01 (0)
- Re: Tests - Valera Veryazov 16:54:25 6/15/01 (1)
Calculation using both Hay-Wadt and Dolg ECPs - Nicolas Suaud 16:03:06 5/29/01 (1)
- Re: Calculation using both Hay-Wadt and Dolg ECPs - Roland Lindh 17:32:37 6/07/01 (0)
MOLCAS 5 / ACESII connections - Miro Ilias 17:40:00 5/20/01 (1)
- Re: MOLCAS 5 / ACESII connections - Valera Veryazov 16:02:41 5/29/01 (0)
Problems running CCT3 - Frank Wennmohs 08:41:20 5/15/01 (1)
- Re: Problems running CCT3 - Valera Veryazov 16:09:22 5/18/01 (0)
Ionization potential - Rogerio Custodio 16:38:32 4/19/01 (3)
- Re: Ionization potential - amish kapoor 10:24:18 8/31/01 (1)
  - Re: Ionization potential - sidra 11:14:02 2/19/02 (0)
- Re: Ionization potential - Björn Roos 09:07:42 4/20/01 (0)
CASVB - Johnny Galbraith 22:41:01 4/07/01 (1)
- Re: CASVB - Thorstein Thorsteinsson 16:14:00 4/11/01 (0)
Problems with RASSCF for AQ again ! - Francesco Aquilante 19:03:38 4/02/01 (1)
- Re: Problems with RASSCF for AQ again ! - Björn Roos 09:11:43 4/20/01 (0)
Problems with RASSCF for Anthraquinone? - Francesco Aquilante 13:23:30 3/27/01 (3)
- Re: Problems with RASSCF for Anthraquinone? - Coen de Graaf 09:12:13 4/06/01 (1)
- Re: Problems with RASSCF for Anthraquinone? - Luis Serrano 18:28:20 3/28/01 (0)
Hessian restart - Mariusz Sterzel 13:18:03 3/14/01 (1)
- Re: Hessian restart - Roland Lindh 14:38:29 5/08/01 (0)
Test job failure on RedHat 7.0 - Andrew Gilbert 19:19:01 3/07/01 (2)
- Re: Test job failure on RedHat 7.0 - Roland Lindh 22:27:01 3/26/01 (0)
- Re: Test job failure on RedHat 7.0 - Roland Lindh 22:24:00 3/26/01 (0)
Structure program - Mahalakshmi 17:27:38 3/06/01 (1)
- Re: Structure program - Luis Serrano 18:34:46 3/23/01 (0)
structure program - Fredrik Blomgren 16:59:56 2/20/01 (1)
- Re: structure program - Luis Serrano 18:21:24 3/23/01 (0)
Linux and MOLCAS5.0 - T. Borowski 12:36:14 2/20/01 (1)
- Re: Linux and MOLCAS5.0 - Valera Veryazov 11:41:33 2/22/01 (0)
MOLCAS 5.0 on RedHat 6.2, runtime error - Agris Klimkans 18:37:41 2/05/01 (1)
- Re: MOLCAS 5.0 on RedHat 6.2, runtime error - Alexander Thiel 12:29:24 2/06/01 (0)
Do not use MOLCASRAMD - Björn Roos 16:42:44 1/05/01 (0)
mrsdci in Molcas 5.0 - Amity Andersen 21:26:06 12/19/00 (0)
External Electrostatic Field - ~~~~~~~~~~~~~~ 20:34:12 12/14/00 (1)
- Re: External Electrostatic Field - Roland Lindh 10:08:38 12/16/00 (0)
More than 20Gb on a 32 bit machine ? - David Smith 14:43:14 12/13/00 (1)
- Re: More than 20Gb on a 32 bit machine ? - Roland Lindh 16:28:27 12/13/00 (0)
Maximum number of basis function - Mariangela Di Donato 18:07:40 12/11/00 (1)
- Re: Maximum number of basis function - Roland Lindh 22:48:37 12/11/00 (0)
Frequencies - M Straka 14:13:27 12/07/00 (1)
- Re: Frequencies - Roland Lindh 22:45:22 12/11/00 (0)
SCF restart - Fredrik Blomgren 17:52:46 11/17/00 (1)
- Re: SCF restart - Roland Lindh 17:45:58 11/20/00 (0)
IRIX MipsPro compiler flag -r12000 - Per-Olof Widmark 14:47:48 11/10/00 (0)
Does MOLCAS 5.0 still have a memory limit of 128MB? - Alexander Thiel 18:55:33 11/05/00 (1)
- Re: Does MOLCAS 5.0 still have a memory limit of 128MB? - Luis Serrano-Andrés 14:32:38 11/06/00 (0)
Molcas at IDRIS (Orsay, France) - Allouche Alain 15:17:46 10/27/00 (2)
- Re: Molcas at IDRIS (Orsay, France) - Roland Lindh 16:16:32 11/02/00 (1)
Be careful!! Basis set 3-21G for H is wrong since version 4.1. - Luis Serrano 19:29:20 10/18/00 (1)
- Re: Be careful!! Basis set 3-21G for H is wrong since version 4.1. - Roland Lindh 13:35:41 12/30/00 (0)
Problems switching off Symmetry - Alexander Thiel 21:13:51 9/20/00 (1)
- Re: Problems switching off Symmetry - Luis Serrano-Andrés 16:46:15 9/21/00 (0)
External point charges - Agris Klimkans 11:19:15 9/05/00 (2)
- Re: External point charges - Per-Olof Widmark 14:53:44 9/12/00 (1)
  - Re: External point charges - eric shmookler 06:42:26 4/17/01 (0)
the 8192 limit in GUGA - Irene Shim 16:04:23 8/08/00 (2)
- Re: the 8192 limit in GUGA - Alexander Thiel 12:21:41 9/12/00 (0)
- Re: the 8192 limit in GUGA - T.Thorsteinsson 09:47:32 8/16/00 (0)
Nodeless pseudopotentials - Young-Kyu Han 08:43:14 6/09/00 (1)
- Re: Nodeless pseudopotentials - R. Lindh 17:04:17 6/14/00 (0)
mclr - gunnar karlström 16:34:10 6/06/00 (1)
- Re: mclr - R. LINDH 16:26:47 6/15/00 (0)
Size restriction in GUGA ? - David Smith 14:16:20 6/05/00 (1)
- Re: Size restriction in GUGA ? - R. Lindh 17:14:19 6/14/00 (0)
inline basis set options - Ken Wilson 04:57:11 5/25/00 (1)
- Re: inline basis set options - Coen de Graaf 18:25:56 5/26/00 (0)
Different orientations give different energies (sometimes) - Carmen Sousa 18:27:09 5/09/00 (1)
- Re: Different orientations give different energies (sometimes) - Luis Serrano-Andrés 21:05:11 5/16/00 (0)
lost mails to molcas@signe.teokem.lu.se - Webmaster 14:14:56 5/03/00 (0)
MOLCAS and Portland compilers - Rafael R. Pappalardo 12:24:19 4/04/00 (3)
- Re: MOLCAS and Portland compilers - kolster 15:40:24 4/25/00 (0)
- Re: MOLCAS and Portland compilers - Roland Lindh 09:58:01 4/05/00 (1)
  - Re: MOLCAS and Portland compilers - Alexander Thiel 20:48:36 7/14/00 (0)
MOLCAS 4.1.4 & RedHat 6.1 - Rafael R. Pappalardo 12:17:32 4/04/00 (0)
RASSCF: problem with CleanUp - Nadia Ben Amor 18:48:55 4/03/00 (1)
- Re: RASSCF: problem with CleanUp - Luis Serrano-Andrés 01:27:37 4/08/00 (0)
Rassi for wave functions with a large number of configurations - Mercedes Rubio 12:44:16 3/21/00 (1)
- Re: Rassi for wave functions with a large number of configurations - Per Ake Malmqvist 12:36:34 4/05/00 (0)
Error in masses for Cu63, Sc46, Xe134 - Björn Roos 15:09:11 3/09/00 (0)
NT operating system - K. Sendt 06:52:04 1/10/00 (4)
- Re: NT operating system - kudret çömlekçi 14:16:07 11/22/00 (0)
- Re: NT operating system - Roland Lindh 05:33:36 1/23/00 (1)
  - Re: NT operating system - Moe 09:15:12 9/08/01 (0)
- Re: NT operating system - Per-Olof Widmark 16:43:31 1/10/00 (0)
Mull. Pop. Analysis of the orbitals - Coen de Graaf 15:26:31 12/28/99 (0)
Wrong number of atoms in SCF - Per-Olof Widmark 09:57:23 11/18/99 (0)
GENANO Fails - Robert P. Krawczyk 16:16:47 11/16/99 (1)
- Re: GENANO Fails - T.Thorsteinsson 16:25:05 11/16/99 (0)
GUGA - Dr. Keith T. Kuwata 08:16:57 10/20/99 (3)
- Re: GUGA - HENRIQUE SOUZA CAUDURO 16:41:20 11/13/00 (0)
- Re: GUGA - elem 02:55:00 8/21/00 (0)
- Re: GUGA - Per-Olof Widmark 14:07:30 11/10/99 (0)
Compiler Error during Scope Setup phase - Fernando Mota 15:14:55 10/15/99 (5)
- Re: Compiler Error during Scope Setup phase - Per-Olof Widmark 09:25:20 11/15/99 (0)
- Re: Compiler Error during Scope Setup phase - Per-Olof Widmark 16:40:36 11/11/99 (0)
- Re: Compiler Error during Scope Setup phase - Per-Olof Widmark 14:12:20 11/10/99 (2)
  - Re: Compiler Error during Scope Setup phase - Eric Scheide 22:34:44 6/22/00 (0)
  - Re: Compiler Error during Scope Setup phase - T. Thorsteinsson 17:24:30 11/10/99 (0)
    - Re: Compiler Error during Scope Setup phase - Alexis Cousein 17:24:30 18/07/02 (0)
- C3v symmetry - Arantxa Irigoras 12:22:19 9/08/99 (1)
  - Re: C3v symmetry - Roland Lindh 09:52:58 9/23/99 (0)
- state averaging in RASSCF - D. M. Hirst 16:03:06 7/27/99 (4)
  - Re: state averaging in RASSCF - Anders Bernhardsson 18:08:10 9/21/99 (3)
    - Re: state averaging in RASSCF - Luis Seijo 11:43:33 9/27/99 (2)
      - Re: state averaging in RASSCF - B. Roos 13:21:06 11/03/99 (1)
        
        Re: state averaging in RASSCF - Luis Seijo 01:16:24 11/18/99 (0)
- cyrstal building - Rohan 04:13:21 7/20/99 (6)
  - Re: cyrstal building - 014 whl 16:38:36 12/13/00 (0)
  - Re: cyrstal building - o14 16:38:12 12/13/00 (0)
  - Re: cyrstal building - o14 16:38:12 12/13/00 (0)
  - Re: cyrstal building - o14 16:38:12 12/13/00 (0)
  - Re: cyrstal building - john 20:06:31 12/06/00 (0)
  - Re: cyrstal building - Roland Lindh 09:54:18 9/23/99 (0)
- Welcome to Molcas user's WWWboard - Valera Veryazov 15:48:38 7/13/99 (2)