November 2009 Archives by thread

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Starting: Mon Nov 2 14:39:36 GMT 2009
Ending: Mon Nov 30 22:29:24 GMT 2009
Messages: 48

• [molpro-user] optg and symmetry   tereza sedivcova
  • [molpro-user] optg and symmetry   Luis Poveda
    • [molpro-user] optg and symmetry   Hans-Joachim Werner
• [molpro-user] differences between 2006 and 2008   ERSIN YURTSEVER
  • [molpro-user] differences between 2006 and 2008   tereza sedivcova
  • [molpro-user] differences between 2006 and 2008   Hans-Joachim Werner
• [molpro-user] open-shell systems with MOLPRO   Lubomir Rulisek
  • [molpro-user] open-shell systems with MOLPRO   Gerald Knizia
• [molpro-user] A question on the use of GRADX, GRADY and GRADZ arrays in molpro   Evgeniy Gromov
• [molpro-user] nbo   Berger Raphael
  • [molpro-user] nbo   Ricardo Mata
• [molpro-user] Is it possible to do geometry optimization "by hands" via a do-loop   Evgeniy Gromov
  • [molpro-user] Is it possible to do geometry optimization "by hands" via a do-loop   Hans-Joachim Werner
    • [molpro-user] Is it possible to do geometry optimization "by hands" via a do-loop   Evgeniy Gromov
• [molpro-user] Spin-Orbit calculation   Mathias Pabst
  • [molpro-user] Spin-Orbit calculation   Alexander Mitrushchenkov
  • [molpro-user] Spin-Orbit calculation   Mathias Pabst
  • [molpro-user] Spin-Orbit calculation   Alexander Mitrushchenkov
• [molpro-user] memory settings in parallel runs   Manuel Dömer
  • [molpro-user] memory settings in parallel runs   Mikael Johansson
    • [molpro-user] memory settings in parallel runs   Manuel Dömer
  • [molpro-user] memory settings in parallel runs   Manhui Wang
• [molpro-user] nature of excited states in EOM-CC   Anastassia Alexandrova
  • [molpro-user] nature of excited states in EOM-CC   Ricardo Mata
  • [molpro-user] nature of excited states in EOM-CC   Tatiana Korona
• [molpro-user] molpro crashes   Neeraj Rai
  • [molpro-user] molpro crashes   Andy May
    • [molpro-user] molpro crashes   Neeraj Rai
      • [molpro-user] molpro crashes   Andy May
• [molpro-user] wrong PBE0 energies   Zork Zou
  • [molpro-user] wrong PBE0 energies   Fred Manby
• [molpro-user] Can we use two different active spaces in Molpro?   Yang, Dr S.F.
  • [molpro-user] Can we use two different active spaces in Molpro?   Andy May
• [molpro-user] Is Minimum Energy Path (MEP) optimization with SLAPAF working in Molpro   Evgeniy Gromov
• [molpro-user] Convergence of Triples in UCCSD(T)-F12 calculation   Ralf Tonner
  • [molpro-user] Convergence of Triples in UCCSD(T)-F12 calculation   Gerald Knizia
  • [molpro-user] Convergence of Triples in UCCSD(T)-F12 calculation   Ralf Tonner
• [molpro-user] Help for LTTICE command!   Tsuneo Hirano
• [molpro-user] two questions: freq for CASSCF and gradients for QCISD(T)   eurisco1 at pochta.ru
  • [molpro-user] two questions: freq for CASSCF and gradients for QCISD(T)   Jayashree
• [molpro-user] eom-ccsd for triplet state   SUSANTH GHANTA
  • [molpro-user] eom-ccsd for triplet state   Tatiana Korona
• [molpro-user] qcisd(t): analytical gradients for geom. optimization   eurisco1 at pochta.ru
  • [molpro-user] qcisd(t): analytical gradients for geom. optimization   Kirk Peterson
  • [molpro-user] qcisd(t): analytical gradients for geom. optimization   Yang, Shengfu F. (Dr.)
    • [molpro-user] qcisd(t): analytical gradients for geom. optimization   Kirk Peterson
• [molpro-user] Matrop (orbital question)   Cristopher Camacho
• [molpro-user] rs2 : aborting the run   eurisco1 at pochta.ru

Last message date: Mon Nov 30 22:29:24 GMT 2009
Archived on: Fri Apr 4 12:08:41 BST 2014

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