March 2011 Archives by thread

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Starting: Tue Mar 1 08:48:22 GMT 2011
Ending: Thu Mar 31 14:13:11 BST 2011
Messages: 89

• [molpro-user] Molpro hangs with RASSCF with large active space   Peter Knowles
  • [molpro-user] Molpro hangs with RASSCF with large active space   Leon Freitag
    • [molpro-user] Molpro hangs with RASSCF with large active space   Gerald Knizia
• [molpro-user] optg with procedures   harding
• [molpro-user] NO CONVERGENCE IN CIRS2II.   ylniu
• [molpro-user] MOLPRO GPU Support.   Jyh-Shyong
  • [molpro-user] MOLPRO GPU Support.   Andy May
    • [molpro-user] MOLPRO GPU Support.   Martin Diefenbach
      • [molpro-user] MOLPRO GPU Support.   Gerald Knizia
• [molpro-user] RS2 analytical gradients   Borys Szefczyk
  • [molpro-user] RS2 analytical gradients   Konstantin Tokarev
    • [molpro-user] RS2 analytical gradients   Borys Szefczyk
• [molpro-user] slapaf partial optimzation   george
• [molpro-user] quinone partial optimization   george
  • [molpro-user] quinone partial optimization   Kirk Peterson
  • [molpro-user] quinone partial optimization   Leon Freitag
• [molpro-user] Localized MO: centroids   Jean-Philip Piquemal
• [molpro-user] Different ROHF energy on molpro2006 and 2009   Hao Feng
  • [molpro-user] Different ROHF energy on molpro2006 and 2009   Hao Feng
  • [molpro-user] Different ROHF energy on molpro2006 and 2009   Peter Knowles
  • [molpro-user] Different ROHF energy on molpro2006 and 2009   Jacek Antoni Klos
• [molpro-user] Force No Core Orbitals with RS2   Brian H Solis
• [molpro-user] Mp4 energies   Lorenzo Lodi
  • [molpro-user] Mp4 energies   Kirk Peterson
• [molpro-user] maximum number of primitives, gradient   andrzeja at chemia.uj.edu.pl
  • [molpro-user] maximum number of primitives, gradient   Kirk Peterson
• [molpro-user] CASPT2 geometry optimization fails   Jan Hermann
• [molpro-user] MCSCF starting orbitals read from a text file   Leon Freitag
  • [molpro-user] Correlation table   Yang, Shengfu F. (Dr.)
    • [molpro-user] Correlation table   Grant Hill
• [molpro-user] basis set of Ce ECP47MHF   lydia
  • [molpro-user] basis set of Ce ECP47MHF   Grant Hill
  • [molpro-user] basis set of Ce ECP47MHF   Thomas Ritschel
• [molpro-user] CI vectors, single vs. multiple state calcs   Terry Frankcombe
  • [molpro-user] CI vectors, single vs. multiple state calcs   Toru Shiozaki
  • [molpro-user] CI vectors, single vs. multiple state calcs   Peter Knowles
  • [molpro-user] CI vectors, single vs. multiple state calcs   Hans-Joachim Werner
  • [molpro-user] CI vectors, single vs. multiple state calcs   Seth Olsen
    • [molpro-user] CI vectors, single vs. multiple state calcs   Terry Frankcombe
  • [molpro-user] CI vectors, single vs. multiple state calcs   Seth Olsen
• [molpro-user] I/O error / No space left on device   psc
  • [molpro-user] I/O error / No space left on device   Gerald Knizia
  • [molpro-user] 答复: I/O error / No space left on device   Manhui Wang
• [molpro-user] casvb orbitals   andrzeja at chemia.uj.edu.pl
• [molpro-user] ump2 method in molpro is different from the one in gaussian?   lydia
  • [molpro-user] ump2 method in molpro is different from the one in gaussian?   Kirk Peterson
    • [molpro-user] ump2 method in molpro is different from the one in gaussian?   lydia
• [molpro-user] LT-DF-LCC2 problem   Attila Bende
  • [molpro-user] LT-DF-LCC2 problem   Andy May
    • [molpro-user] LT-DF-LCC2 problem   Andy May
• [molpro-user] MRCI symmetry breaking   Jacky LIEVIN
  • [molpro-user] MRCI symmetry breaking   Toru Shiozaki
    • [molpro-user] MRCI symmetry breaking   Jacky LIEVIN
      • [molpro-user] MRCI symmetry breaking   Jacky LIEVIN
      • [molpro-user] MRCI symmetry breaking   Jacky LIEVIN
• [molpro-user] rotatea & rotateb in ump2   Kirk Peterson
• [molpro-user] ?ERROR: " MCSCF not converged"   syed aleem
• [molpro-user] <S**2-Sz**2-Sz>   Jiri Czernek
  • [molpro-user] <S**2-Sz**2-Sz>   Peter Knowles
• [molpro-user] molpro jobs keeps crashing!!!!   Shireen Falah
• [molpro-user] help   Rana Zahdeh
  • [molpro-user] help   Andy May
  • [molpro-user] help   Rana Zahdeh
    • [molpro-user] help   Andy May
• [molpro-user] Fw: molpro jobs keeps crashing!!!!   Shireen Falah
• [molpro-user] unreadable wave function   tarob1980 tarob1980
  • [molpro-user] unreadable wave function   Gerald Knizia
• [molpro-user] Calculating WF error   Rana Zahdeh
  • [molpro-user] Calculating WF error   Andy May
• [molpro-user] Electron density distribution   Yurii Vlasov
  • [molpro-user] Electron density distribution   Peter Knowles
  • [molpro-user] Electron density distribution   lydia
• [molpro-user] incorrect "too many active space orbitals" error ?!   Shireen Falah
• [molpro-user] SOS: URGENT HELP PLEASE!!!!!!!!   Shireen Falah
  • [molpro-user] SOS: URGENT HELP PLEASE!!!!!!!!   Andy May
    • [molpro-user] SOS: URGENT HELP PLEASE!!!!!!!!   Sherin Alfalah
    • [molpro-user] SOS: URGENT HELP PLEASE!!!!!!!!   Sherin Alfalah
    • [molpro-user] SOS: URGENT HELP PLEASE!!!!!!!!   Shireen Falah
      • [molpro-user] SOS: URGENT HELP PLEASE!!!!!!!!   Andy May
• [molpro-user] Error when calculating couplings   Rana Zahdeh
• [molpro-user] openc: Error in opening file ... molpro2010.1/bin/../lib/ABDATA   Evgeniy Gromov
  • [molpro-user] openc: Error in opening file ... molpro2010.1/bin/../lib/ABDATA   Andy May
    • [molpro-user] openc: Error in opening file ... molpro2010.1/bin/../lib/ABDATA   Evgeniy Gromov
      • [molpro-user] openc: Error in opening file ... molpro2010.1/bin/../lib/ABDATA   Andy May
• [molpro-user] Short questions on 'make tuning' and 'make tests'   Evgeniy Gromov
  • [molpro-user] Short questions on 'make tuning' and 'make tests'   Manhui Wang
• [molpro-user] How to activate OpenMP ???   Evgeniy Gromov
  • [molpro-user] How to activate OpenMP ???   Gerald Knizia
    • [molpro-user] How to activate OpenMP ???   Evgeniy Gromov

Last message date: Thu Mar 31 14:13:11 BST 2011
Archived on: Fri Apr 4 12:08:44 BST 2014

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