June 2014 Archives by thread

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Starting: Mon Jun 2 13:04:47 BST 2014
Ending: Mon Jun 30 14:33:28 BST 2014
Messages: 42

• [molpro-user] Spin-orbit coupling calculation problem   Alexander MITRUSHCHENKOV
• [molpro-user] DF-DFT-SAPT fails with PBE0 hybrid functional   Leonid Shirkov
  • [molpro-user] DF-DFT-SAPT fails with PBE0 hybrid functional   Andreas Hesselmann
• [molpro-user] Molpro-help   Satyam Srivastava
• [molpro-user] Molpro 2012.1.13 installation comments   Andy May
• [molpro-user] SA-CASSCF optimisation with ALASKA   benjamin gonon
  • [molpro-user] SA-CASSCF optimisation with ALASKA   Werner Győrffy
  • [molpro-user] SA-CASSCF optimisation with ALASKA   Michael Banck
    • [molpro-user] SA-CASSCF optimisation with ALASKA   benjamin gonon
• [molpro-user] Regarding CASSCF and MRCI calculation   Rameswar Bhattacharjee
  • [molpro-user] Regarding CASSCF and MRCI calculation   Rameswar Bhattacharjee
• [molpro-user] Regarding CASSCF/MRCI calculation   Rameswar Bhattacharjee
• [molpro-user] Using numerical grid and weights in an external program   Jayashree
  • [molpro-user] Using numerical grid and weights in an external program   Gerald Knizia
    • [molpro-user] Using numerical grid and weights in an external program   Jayashree
      • [molpro-user] Using numerical grid and weights in an external program   Gerald Knizia
      • [molpro-user] Using numerical grid and weights in an external program   Susi Lehtola
      • [molpro-user] Using numerical grid and weights in an external program   Sham K
• [molpro-user] Regarding excited state property of high symmetric system   Rameswar Bhattacharjee
  • [molpro-user] Regarding excited state property of high symmetric system   Simperler, Alexandra
• [molpro-user] MRAQCC closed orbital occupancies   David Scarborough
  • [molpro-user] MRAQCC closed orbital occupancies   Lorenzo Lodi
• [molpro-user] CASSCF optimization using frozen core for open shell molecule   Thomas Vent-Schmidt
• [molpro-user] LCCSD amplitudes restart in optg   Matthias Heger
• [molpro-user] Regarding Calculation of Vibronic Coupling   Rameswar Bhattacharjee
• [molpro-user] Derivative coupling   Rameswar Bhattacharjee
  • [molpro-user] Derivative coupling   Alan Chien
  • [molpro-user] Derivative coupling   Alexander Mitrushchenkov
    • [molpro-user] Derivative coupling   Rameswar Bhattacharjee
• [molpro-user] Error in CASSCF optimization   Thomas Vent-Schmidt
  • [molpro-user] Error in CASSCF optimization   Werner Győrffy
• [molpro-user] DFT functionals in molpro   Shepard, Christopher
  • [molpro-user] DFT functionals in molpro   Gerald Knizia
• [molpro-user] Regarding valence orbital   Rameswar Bhattacharjee
  • [molpro-user] Regarding valence orbital   Gerald Knizia
• [molpro-user] SINGULARITY IN SCHMIDT ORTHOGONALISER   Rameswar Bhattacharjee
  • [molpro-user] SINGULARITY IN SCHMIDT ORTHOGONALISER   Peterson, Kirk
    • [molpro-user] SINGULARITY IN SCHMIDT ORTHOGONALISER   Rameswar Bhattacharjee
      • [molpro-user] SINGULARITY IN SCHMIDT ORTHOGONALISER   Peterson, Kirk
• [molpro-user] improving basis set in CASSCF calculation   Joonghan Kim
  • [molpro-user] improving basis set in CASSCF calculation   Peterson, Kirk
• [molpro-user] NOT ENOUGH SYMMETRY ADAPTED P-SPACE   Rameswar Bhattacharjee

Last message date: Mon Jun 30 14:33:28 BST 2014
Archived on: Mon Jun 30 21:26:22 BST 2014

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