September 2014 Archives by thread

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Starting: Tue Sep 2 02:14:22 BST 2014
Ending: Tue Sep 30 19:05:24 BST 2014
Messages: 42

• [molpro-user] viewer for derivative coupling and gradient difference on CI   Joonghan Kim
• [molpro-user] Error in runnign init: MOLPRO Installation   G Mahesh
  • [molpro-user] Error in runnign init: MOLPRO Installation   Andy May
    • [molpro-user] Error in runnign init: MOLPRO Installation   G Mahesh
• [molpro-user] Spherical MO coefficients in Molden output   Alan Chien
  • [molpro-user] Spherical MO coefficients in Molden output   Tatiana Korona
• [molpro-user] MOLPRO Installation   Andy May
• [molpro-user] DF-DFT-SAPT   Dr. Brijesh Kumar Mishra
• [molpro-user] Polarizability computation for open-shell molecule   Bhargava Anusuri
  • [molpro-user] Polarizability computation for open-shell molecule   Tatiana Korona
• [molpro-user] pseudo canonical orbitals   Kaveh Haghighi Mood
  • [molpro-user] pseudo canonical orbitals   Peter Knowles
• [molpro-user] CASPT2 sudden exit with out printing any error message   G Mahesh
  • [molpro-user] CASPT2 sudden exit with out printing any error message   G Mahesh
• [molpro-user] high level question: computing excited states/non-adiabatic couplings/dipoles/multipoles for mid-weight elements in molpro vs. other programs   Markson, Samuel
• [molpro-user] CI restart problem   Gabriel Freitas
  • [molpro-user] CI restart problem   Andy May
    • [molpro-user] CI restart problem   Gabriel Freitas
      • [molpro-user] CI restart problem   Andy May
• [molpro-user] Molpro-user Digest, Vol 74, Issue 7, an another failure example   Jacek Koput
  • [molpro-user] Molpro-user Digest, Vol 74, Issue 7, an another failure example   Andy May
• [molpro-user] CASPT2 without semi-internal excitations   Alexander Sokolov
  • [molpro-user] CASPT2 without semi-internal excitations   Alexander Sokolov
• [molpro-user] NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD   Bruno Pescara
• [molpro-user] ? The problem occurs in cihdia   Federica Maschietto
• [molpro-user] CI VECTOR FOR STATE 1 DOES NOT OVERLAP SUFFICIENTLY WITH REFERENCE VECTORS   Bruno Pescara
• [molpro-user] Molpro 2010.1.44 installation   Jacek Koput
  • [molpro-user] Molpro 2010.1.44 installation   Andy May
• [molpro-user] Again, The problem occurs in cihdia!!   Federica Maschietto
• [molpro-user] CASPT2 optg : zmatrix.f:zmat_orient problem   Dani Setiawan
  • [molpro-user] CASPT2 optg : zmatrix.f:zmat_orient problem   Dani Setiawan
  • [molpro-user] CASPT2 optg : zmatrix.f:zmat_orient problem   Werner Győrffy
  • [molpro-user] CASPT2 optg : zmatrix.f:zmat_orient problem   Dani Setiawan
    • [molpro-user] CASPT2 optg : zmatrix.f:zmat_orient problem   Werner Győrffy
• [molpro-user] center of charge orientation   Somnath BHOWMICK
  • [molpro-user] center of charge orientation   Jacky LIEVIN
• [molpro-user] CASPT2 convergence issue   G Mahesh
• [molpro-user] Retaining SB in SCF   Eric Jon Sundstrom
• [molpro-user] RHF triplet orbital energies?   Alan Chien
  • [molpro-user] RHF triplet orbital energies?   Glaesemann, Kurt R
• [molpro-user] Phase changes in EOM-CCSD transition moments   John Montgomery
• [molpro-user] input for mixed isotopes ?   Irikura, Karl K. Dr.

Last message date: Tue Sep 30 19:05:24 BST 2014
Archived on: Wed Oct 1 08:00:24 BST 2014

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