June 2017 Archives by thread

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Starting: Thu Jun 1 14:44:21 CEST 2017
Ending: Fri Jun 30 12:46:57 CEST 2017
Messages: 29

• [molpro-user] Getting rid of limit of 32 active orbitals in molpro2012.1   Evgeniy Gromov
  • [molpro-user] Getting rid of limit of 32 active orbitals in molpro2012.1   Alexander Mitrushchenkov
• [molpro-user] Error for analytical RS2 gradients with a restricted active space   Pfeifle, Mark Claudius Gerhard
  • [molpro-user] Error for analytical RS2 gradients with a restricted active space   Werner Győrffy
• [molpro-user] Unclear problem in EOM-CCSD calculations: "small eigenvalue of S-eff matrix ... This can lead to convergence problems!"   Evgeniy Gromov
  • [molpro-user] Unclear problem in EOM-CCSD calculations: "small eigenvalue of S-eff matrix ... This can lead to convergence problems!"   Tatiana Korona
    • [molpro-user] Unclear problem in EOM-CCSD calculations: "small eigenvalue of S-eff matrix ... This can lead to convergence problems!"   Evgeniy Gromov
      • [molpro-user] Unclear problem in EOM-CCSD calculations: "small eigenvalue of S-eff matrix ... This can lead to convergence problems!"   王黎明
• [molpro-user] Query regarding electronic wavefunctions   Bijit Mukherjee
• [molpro-user] Recording spin-orbit wavefunction   Veacheslav
  • [molpro-user] Recording spin-orbit wavefunction   Peterson, Kirk
• [molpro-user] Problem with the conical intersection optimization in molpro   Jyotirmoy Ray
• [molpro-user] Error for the MULTI calculation   Peterson, Kirk
• [molpro-user] MRCI with nosym option used not correct reference function from CAS   David Danovich
  • [molpro-user] MRCI with nosym option used not correct reference function from CAS   Peterson, Kirk
  • [molpro-user] MRCI with nosym option used not correct reference function from CAS   Hans-Joachim Werner
• [molpro-user] Increasing number of iterations in CIS calculations   Evgeniy Gromov
  • [molpro-user] Increasing number of iterations in CIS calculations   Tatiana Korona
    • [molpro-user] Increasing number of iterations in CIS calculations   Evgeniy Gromov
      • [molpro-user] Increasing number of iterations in CIS calculations   Tatiana Korona
      • [molpro-user] Increasing number of iterations in CIS calculations   Evgeniy Gromov
• [molpro-user] EOM-CCSD job crashing   SOUMITRA MANNA
  • [molpro-user] *** [SPAM] *** EOM-CCSD job crashing   Tatiana Korona
• [molpro-user] NSTATI   Hoffman, Gerald
  • [molpro-user] NSTATI   Hans-Joachim Werner
• [molpro-user] ZPE is = 0.00000. Is it Correct?   David Danovich
  • [molpro-user] ZPE is = 0.00000. Is it Correct?   Mariusz Radon
• [molpro-user] Operator in AO basis   Veacheslav
  • [molpro-user] Operator in AO basis   Peter Knowles

Last message date: Fri Jun 30 12:46:57 CEST 2017
Archived on: Mon Jul 3 07:48:36 CEST 2017

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