February 2015 Archives by thread

• Messages sorted by: [ subject ] [ author ] [ date ]

Starting: Tue Feb 3 17:59:10 GMT 2015
Ending: Thu Feb 26 21:34:59 GMT 2015
Messages: 29

• [molpro-user] Question on calculation of electrostatic properties   David Cerutti
  • [molpro-user] Question on calculation of electrostatic properties   Werner Győrffy
• [molpro-user] Can I specify point charges in the QM calculation?   David Cerutti
• [molpro-user] Unreasonable T2 norm for CCSD(T) calculation with cc-pCVTZ but not for cc-pCVDZ   Paul Jerabek
  • [molpro-user] Unreasonable T2 norm for CCSD(T) calculation with cc-pCVTZ but not for cc-pCVDZ   Tatiana Korona
    • [molpro-user] Unreasonable T2 norm for CCSD(T) calculation with cc-pCVTZ but not for cc-pCVDZ   Paul Jerabek
• [molpro-user] mrci spin purity   Martin Spenke
  • [molpro-user] mrci spin purity   Peter Knowles
    • [molpro-user] mrci spin purity   Martin Spenke
      • [molpro-user] mrci spin purity   Martin Spenke
      • [molpro-user] mrci spin purity   Peter Knowles
• [molpro-user] MPI_ERR_ARG error with openmpi version of molpro2012   Michael Mckee
• [molpro-user] geometry optimization error in excited state   Martin Spenke
• [molpro-user] SVD failing on cray xc40 (UNCLASSIFIED)   Ianni, James C CTR (US)
• [molpro-user] Help please ! ABOUT_CUBIC_FORCE_CONSTANTS   Hari D Pandey
  • [molpro-user] Help please ! ABOUT_CUBIC_FORCE_CONSTANTS   Guntram Rauhut
• [molpro-user] Ta atom electronic structure   Hyungjun Kim
• [molpro-user] Part 1: Density-Fitting + ECP basis set for K   Hanusha Bhakhoa
• [molpro-user] Part 2: Density-Fitting + all-electron basis set (e.g. CVDZ) for K   Hanusha Bhakhoa
• [molpro-user] df-lccsd(t) crashes with cc-pVTZ   Jörg Saßmannshausen
• [molpro-user] Problem in rs2 calculation   Satyam Srivastava
• [molpro-user] CASPT2 dipole moment   Tijs Karman
• [molpro-user] Natural Transition Orbital in Molpro   gxaaas
• [molpro-user] Electric field   Emanuele Coccia
• [molpro-user] Density-Fitting + ECP basis set for K - Part 1   Hanusha Bhakhoa
  • [molpro-user] Density-Fitting + ECP basis set for K - Part 1   Kirk Peterson
• [molpro-user] Density-Fitting + all-electron basis set (e.g. CVDZ) for K - Part 2   Hanusha Bhakhoa
  • [molpro-user] Density-Fitting + all-electron basis set (e.g. CVDZ) for K - Part 2   Kirk Peterson
• [molpro-user] Integrals to be used for a restart job   Zongtang Fang

Last message date: Thu Feb 26 21:34:59 GMT 2015
Archived on: Fri Feb 27 08:05:24 GMT 2015

• Messages sorted by: [ subject ] [ author ] [ date ]