February 2012 Archives by thread

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Starting: Wed Feb 1 02:03:12 GMT 2012
Ending: Wed Feb 29 21:37:30 GMT 2012
Messages: 63

• [molpro-user] Error: SPIN not possible   "Piotr J. Bardziński"
  • [molpro-user] Error: SPIN not possible   "Piotr J. Bardziński"
  • [molpro-user] Re(2): Error: SPIN not possible   "Piotr J. Bardziński"
    • [molpro-user] Re(2): Error: SPIN not possible   Tatiana Korona
• [molpro-user] Unexpected orbital corruption through the "put" command   Andy May
• [molpro-user] F3EXTSIZE   Leo Holroyd
  • [molpro-user] F3EXTSIZE   Grant Hill
  • [molpro-user] F3EXTSIZE   Gerald Knizia
    • [molpro-user] F3EXTSIZE   Leo Holroyd
      • [molpro-user] F3EXTSIZE   Grant Hill
      • [molpro-user] F3EXTSIZE   Leo Holroyd
• [molpro-user] velocity of light in DKH   Zork Zou
• [molpro-user] basis set definition   Vera Cathrine
  • [molpro-user] basis set definition   Grant Hill
  • [molpro-user] basis set definition   Gerald Knizia
  • [molpro-user] ?Error: RHF not converged. This error exit can be avoided using the IGNORE_ERROR option on the ORBITAL directive   Vera Cathrine
  • [molpro-user] ?Error: RHF not converged. This error exit can be avoided using the IGNORE_ERROR option on the ORBITAL directive   Vera Cathrine
    • [molpro-user] ?Error: RHF not converged. This error exit can be avoided using the IGNORE_ERROR option on the ORBITAL directive   Grant Hill
    • [molpro-user] ?Error: RHF not converged. This error exit can be avoided using the IGNORE_ERROR option on the ORBITAL directive   Gerald Knizia
• [molpro-user] CASPT2   Osvaldo Gutierrez
• [molpro-user] geometry optimization - inactive keyword   Attila Bende
• [molpro-user] MCSCF active space selection from localized orbitals   Marco Verdicchio
• [molpro-user] CCSD(T): Memory could be reduced to 373.59 Mwords without degradation in triples   Vera Cathrine
  • [molpro-user] CCSD(T): Memory could be reduced to 373.59 Mwords without degradation in triples   Kirk Peterson
    • [molpro-user] CCSD(T): Memory could be reduced to 373.59 Mwords without degradation in triples   Kirk Peterson
      • [molpro-user] CCSD(T): Memory could be reduced to 373.59 Mwords without degradation in triples   Neeraj Rai
• [molpro-user] CCSD(T): Memory could be reduced to 373.59 Mwords without degradation in triples]   andrzeja at chemia.uj.edu.pl
• [molpro-user] wrong reference in user manual: 20.7 Cluster corrections for multi-state MRCI   Lee E.P.F.
• [molpro-user] On phase convention   Apostolos Kalemos
• [molpro-user] creating an xyz input file for molpro.   diwaker kumar
  • [molpro-user] creating an xyz input file for molpro.   Neeraj Rai
• [molpro-user] A problem in the rotation of orbitals   Rana Zahdeh
  • [molpro-user] A problem in the rotation of orbitals   Kirk Peterson
• [molpro-user] Localized orbitals as starting guess for CASPT2   Marco Verdicchio
• [molpro-user] Xenon basis set question   Daniel Haxton
  • [molpro-user] Xenon basis set question   Martin Diefenbach
  • [molpro-user] Xenon basis set question   Grant Hill
  • [molpro-user] Xenon basis set question   Kirk Peterson
• [molpro-user] general questions about Multi code   Mehdi D. Davari
• [molpro-user] GAMESS SCF convergrnce problem   "Piotr J. Bardziński"
• [molpro-user] some general questions about Multi code   Mehdi D. Davari
• [molpro-user] density fitting for Br   Ramon Hernandez
  • [molpro-user] density fitting for Br   Kirk Peterson
• [molpro-user] SAPT calculation error   Artis Heath
  • [molpro-user] SAPT calculation error   Tatiana Korona
    • [molpro-user] SAPT calculation error   Artis Heath
      • [molpro-user] SAPT calculation error   Eric Cotton
  • [molpro-user] SAPT calculation error   Andreas Hesselmann
• [molpro-user] reducing the number of input/output calls on Molpro   Marcela Madrid
• [molpro-user] Visualising UHF orbitals   Grant Hill
  • [molpro-user] Visualising UHF orbitals   Tatiana Korona
• [molpro-user] poor overlap error   Eric Cotton
  • [molpro-user] poor overlap error   Kirk Peterson
    • [molpro-user] poor overlap error   Eric Cotton
    • [molpro-user] poor overlap error   Kirk Peterson
• [molpro-user] Fw: Error ? Record not found ? The problem occurs in readm   Vera Cathrine
  • [molpro-user] Fw: Error ? Record not found ? The problem occurs in readm   Peter Knowles
• [molpro-user] df_basis   "Piotr J. Bardziński"
  • [molpro-user] df_basis   Grant Hill
• [molpro-user] WARNING: exit with wrong ci vector!!   Li Jun
  • [molpro-user] WARNING: exit with wrong ci vector!!   Kirk Peterson
• [molpro-user] bugs in the 5d element calculations   Kirk Peterson
• [molpro-user] About the VMP2 and VCI calculation   Yuchen Zhang

Last message date: Wed Feb 29 21:37:30 GMT 2012
Archived on: Fri Apr 4 12:08:46 BST 2014

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