October 2013 Archives by thread

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Starting: Tue Oct 1 19:47:25 BST 2013
Ending: Thu Oct 31 13:30:08 GMT 2013
Messages: 80

• [molpro-user] Non convergence in MCSCF and MRCI calculation   Assaf Joumana
  • [molpro-user] Non convergence in MCSCF and MRCI calculation   Andy May
• [molpro-user] Molpro on a cluster   Ahmed Bentiba
  • [molpro-user] Molpro on a cluster   Andy May
• [molpro-user] Transformation of orbitals   george
  • [molpro-user] Transformation of orbitals   Peter Knowles
• [molpro-user] Molpro on HPC   Nayla El-Kork
  • [molpro-user] Molpro on HPC   Manhui Wang
    • [molpro-user] Molpro on HPC   Jeff Hammond
• [molpro-user] What is PSPACE?   Bhargava Anusuri
• [molpro-user] insufficient memory available   Marcela Madrid
  • [molpro-user] insufficient memory available   Manhui Wang
    • [molpro-user] insufficient memory available   Marcela Madrid
      • [molpro-user] insufficient memory available   Manhui Wang
• [molpro-user] (no subject)   george
  • [molpro-user] (no subject)   Peterson, Kirk
• [molpro-user] Clarification regarding MRCIC calculations   george
• [molpro-user] Can spin-orbit coupled eigenfunctions be written to a dump record?   elkeshavarz5 at sci.ui.ac.ir
• [molpro-user] Iron(III)Hydroxide complex with Enterobactin   Jonathan Saboury
• [molpro-user] Optimization with a Ghost atom   Shachar Klaiman
  • [molpro-user] Fwd: Optimization with a Ghost atom   Shachar Klaiman
• [molpro-user] 3d double effect in CASSCF   Yang Yang
• [molpro-user] compiling problems/bug: multi-cpmcscf gradients with >50 atoms   Sve N
  • [molpro-user] compiling problems/bug: multi-cpmcscf gradients with >50 atoms   Andy May
    • [molpro-user] compiling problems/bug: multi-cpmcscf gradients with >50 atoms   Sve N
      • [molpro-user] compiling problems/bug: multi-cpmcscf gradients with >50 atoms   Andy May
• [molpro-user] pi degeneracy with RS2   Jacky LIEVIN
• [molpro-user] questions on -d option and RCCSD(T)-F12   Falcetta, Michael F.
• [molpro-user] Using GPU with Cuda   David Brusson
  • [molpro-user] Using GPU with Cuda   Andy May
• [molpro-user] Error in atomic MRCI calculation   Lorenzo Lodi
  • [molpro-user] Error in atomic MRCI calculation   Jacek Antoni Klos
    • [molpro-user] Error in atomic MRCI calculation   Lorenzo Lodi
      • [molpro-user] Error in atomic MRCI calculation   Jacek Antoni Klos
      • [molpro-user] Error in atomic MRCI calculation   Peterson, Kirk
      • [molpro-user] Error in atomic MRCI calculation   Jacek Antoni Klos
      • [molpro-user] Error in atomic MRCI calculation   Peterson, Kirk
• [molpro-user] Problem with MRCI calculation   mahesh gudem
  • [molpro-user] Problem with MRCI calculation   Peter Knowles
• [molpro-user] procedure problem   harding
• [molpro-user] saving dump record and using it as initial guess   elkeshavarz5 at sci.ui.ac.ir
  • [molpro-user] saving dump record and using it as initial guess   Dan Kats
    • [molpro-user] saving dump record and using it as initial guess   elkeshavarz5 at sci.ui.ac.ir
      • [molpro-user] saving dump record and using it as initial guess   Dan Kats
• [molpro-user] error in AUGI   Diana Rodríguez
  • [molpro-user] error in AUGI   Andy May
• [molpro-user] No convergence in Boys Localization after 200 iterations   Muammar El Khatib
  • [molpro-user] No convergence in Boys Localization after 200 iterations   Susi Lehtola
    • [molpro-user] No convergence in Boys Localization after 200 iterations   Muammar El Khatib
• [molpro-user] ./configure -Block failed in 2012.1.2   Andy May
• [molpro-user] Partitioning total energy.   SIMIL THOMAS
• [molpro-user] Extrapolation to the complete basis set limit of def2-anzvp basis sets.   sasha medvedev
  • [molpro-user] Extrapolation to the complete basis set limit of def2-anzvp basis sets.   Peterson, Kirk
    • [molpro-user] Extrapolation to the complete basis set limit of def2-anzvp basis sets.   sasha medvedev
      • [molpro-user] Extrapolation to the complete basis set limit of def2-anzvp basis sets.   Peterson, Kirk
    • [molpro-user] Extrapolation to the complete basis set limit of def2-anzvp basis sets.   Tatiana Korona
      • [molpro-user] Extrapolation to the complete basis set limit of def2-anzvp basis sets.   Peterson, Kirk
  • [molpro-user] Extrapolation to the complete basis set limit of def2-anzvp basis sets.   Grant Hill
    • [molpro-user] Extrapolation to the complete basis set limit of def2-anzvp basis sets.   sasha medvedev
      • [molpro-user] Extrapolation to the complete basis set limit of def2-anzvp basis sets.   Peterson, Kirk
      • [molpro-user] Extrapolation to the complete basis set limit of def2-anzvp basis sets.   sasha medvedev
      • [molpro-user] Extrapolation to the complete basis set limit of def2-anzvp basis sets.   Peterson, Kirk
      • [molpro-user] Extrapolation to the complete basis set limit of def2-anzvp basis sets.   sasha medvedev
      • [molpro-user] Extrapolation to the complete basis set limit of def2-anzvp basis sets.   Peterson, Kirk
      • [molpro-user] Extrapolation to the complete basis set limit of def2-anzvp basis sets.   sasha medvedev
  • [molpro-user] Extrapolation to the complete basis set limit of def2-anzvp basis sets.   sasha medvedev
• [molpro-user] molden output with a ghost atom   Shachar Klaiman
• [molpro-user] Saving frequencies   Шарапа Д.И.
• [molpro-user] Molpro-user Digest, Vol 63, Issue 24   Mariusz Radon
• [molpro-user] simultaneous treatment of states with different spins and symmetries in multi-state CASPT2 and MRCI‏   Yang Yang
  • [molpro-user] simultaneous treatment of states with different spins and symmetries in multi-state CASPT2 and MRCI‏   Peter Knowles
• [molpro-user] SAPT in monomer basis   Attila Bende
  • [molpro-user] SAPT in monomer basis   Tatiana Korona
• [molpro-user] Natural bond orbital analysis   G Mahesh
• [molpro-user] technical molpro questions   Sve N
  • [molpro-user] technical molpro questions   Jeff Hammond
• [molpro-user] how to distinguish 2p and 3p contribution when selecting an active orbital   Yang Yang
• [molpro-user] FCI problem (molpro 2012.1)   Jussi Eloranta
  • [molpro-user] FCI problem (molpro 2012.1)   Jeff Hammond
• [molpro-user] how to distinguish 2p and 3p contribution when, selecting an active orbital   Mariusz Radon

Last message date: Thu Oct 31 13:30:08 GMT 2013
Archived on: Fri Apr 4 12:08:51 BST 2014

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