September 2006 Archives by thread

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Starting: Fri Sep 1 09:47:33 BST 2006
Ending: Thu Sep 28 15:31:26 BST 2006
Messages: 52

• [molpro-user] density fitting local correlation methods   st40 at st-andrews.ac.uk
• [molpro-user] problem with spin-orbit coupling calculation in molpro-2006   Yuri Georgievski
  • [molpro-user] problem with spin-orbit coupling calculation in molpro-2006   Alexander Mitrushenkov
  • [molpro-user] problem with spin-orbit coupling calculation in molpro-2006   Alexander Mitrushenkov
• [molpro-user] puzzle about the reaction path following options   MHT
• [molpro-user] Error in CI calculation.   Wang Mingwei
  • [molpro-user] Error in CI calculation.   Peter Knowles
• [molpro-user] Define special electronic states   张士扬
  • [molpro-user] Define special electronic states   Peter Knowles
• [molpro-user] Computation of the dipole moment with CCSD(T)   Lorenzo Lodi
  • [molpro-user] Computation of the dipole moment with CCSD(T)   Omololu
  • [molpro-user] Computation of the dipole moment with CCSD(T)   Peter Knowles
    • [molpro-user] Computation of the dipole moment with CCSD(T)   Tatiana Korona
• [molpro-user] Optimizing geometry with one of the bond lengths fixed   S. V. K. Kumar
  • [molpro-user] Optimizing geometry with one of the bond lengths fixed   Peter Knowles
• [molpro-user] problem with excited states via CIS   Seth Olsen
  • [molpro-user] problem with excited states via CIS   H. -J. Werner
    • [molpro-user] problem with excited states via CIS   Seth Olsen
• [molpro-user] Density Fitting SAPT   Andreas Hesselmann
• [molpro-user] Inactive OPTG   Yann Tambouret
  • [molpro-user] Inactive OPTG   H. -J. Werner
• [molpro-user] Link failed during 2006.1 Opteron PGI mpich-gm build   Scott Yockel
• [molpro-user] Computation of the dipole moment with CCSD(T)   Lorenzo Lodi
• [molpro-user] Another error in MRCI.   Wang Mingwei
• [molpro-user] Unending MPI_Send() cycles   Dr. Seth Olsen
• [molpro-user] I am stumped about what is wrong in this input deck   Seth Olsen
  • [molpro-user] Re: I am stumped about what is wrong in this input deck   Seth Olsen
• [molpro-user] method for conical intersection opt   MHT
• [molpro-user] Computation of the dipole moment with CCSD(T)   Lorenzo Lodi
  • [molpro-user] Computation of the dipole moment with CCSD(T)   Tatiana Korona
• [molpro-user] DFT-SAPT [PBEOAC] xc-potential   oo8o8oo
• [molpro-user] DFT-SAPT [PBEOAC] xc-potential   Andreas Hesselmann
• [molpro-user] Spin orbit error   Yann Tambouret
• [molpro-user] Density Fitting   Glen Jenness
  • [molpro-user] Density Fitting   H. -J. Werner
• [molpro-user] disk space reduction in LCCSD(T)   st40 at st-andrews.ac.uk
• [molpro-user] Format specifiers for CUBE command   Lorenzo Lodi
• [molpro-user] quicktest errors on opteron with 2006.1 and Goto blas   Benj FitzPatrick
• No subject   dlb
• [molpro-user] MR-MS-CASPT2 with level shift   hudock at spawn.scs.uiuc.edu
• [molpro-user] localized orbitals   Glen Jenness
• [molpro-user] Problem calling state-specific orbitals from dump record specified for state-averaged multi   Seth Olsen
• [molpro-user] Problem calling state-specific orbitals from dump record specified for state-averaged multi   Dr. Seth Olsen
• [molpro-user] localized orbitals   Andreas Hesselmann
• No subject   dlb
• [molpro-user] LVECT Error in MS-CASPT2 - any options to help?   Seth Olsen
• [molpro-user] LVECT Error in MS-CASPT2 - any options to help?   Seth Olsen
• [molpro-user] dft unconverged frequencies   David Glowacki
• [molpro-user] start,atdens not working in optg (with startcmd or proc)   Benj FitzPatrick
  • [molpro-user] start,atdens not working in optg (with startcmd or proc)   H. -J. Werner
• [molpro-user] update: start,atdens not working in optg (with startcmd or proc)   Benj FitzPatrick
• [molpro-user] suitable value for -G in molpro.rc   Gershom (Jan M.L.) Martin

Last message date: Thu Sep 28 15:31:26 BST 2006
Archived on: Mon Aug 25 18:42:31 BST 2008

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