January 2018 Archives by thread

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Starting: Mon Jan 1 15:26:33 CET 2018
Ending: Mon Jan 29 17:25:46 CET 2018
Messages: 20

• [molpro-user] Molpro crashing for many settings   Martin Beseda
• [molpro-user] How should I set the number of states in the SA-CASSCF for the calculating excitation energies   der Anbeter des Geistes
• [molpro-user] manipulate and restart orbital localization   Christan Stemmle
• [molpro-user] PES calculation with AM1 couplings - record error   Fabian Berger
  • [molpro-user] PES calculation with AM1 couplings - record error   Guntram Rauhut
  • [molpro-user] PES calculation with AM1 couplings - record error   Dinu, Dennis Florian
• [molpro-user] Plot ECP on a grid   Qi Ou
• [molpro-user] Forcing SURF code to work with a diatomic   Bradley Welch
  • [molpro-user] Forcing SURF code to work with a diatomic   Guntram Rauhut
• [molpro-user] ECP for Ar+He   Andrey Pershin
  • [molpro-user] ECP for Ar+He   Peterson, Kirk
    • [molpro-user] ECP for Ar+He   Andrey Pershin
  • [molpro-user] ECP for Ar+He   Hans-Joachim Werner
    • [molpro-user] ECP for Ar+He   Andrey Pershin
      • [molpro-user] ECP for Ar+He   Peterson, Kirk
      • [molpro-user] ECP for Ar+He   Andrey Pershin
      • [molpro-user] ECP for Ar+He   Peterson, Kirk
• [molpro-user] what is the meaning of the DEN1 VAR(S) VAR(P) in the title of iteration of CASPT2   der Anbeter des Geistes
• [molpro-user] Guess basis ATOMIC-GUESS not found. No density guess!   Leonid Shirkov
  • [molpro-user] Guess basis ATOMIC-GUESS not found. No density guess!   Hans-Joachim Werner

Last message date: Mon Jan 29 17:25:46 CET 2018
Archived on: Tue Jan 30 07:42:57 CET 2018

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