September 2011 Archives by thread

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Starting: Thu Sep 1 01:21:08 BST 2011
Ending: Fri Sep 30 21:09:13 BST 2011
Messages: 57

• [molpro-user] Problem with simple DFT calculation: Ru atom   Kirk Peterson
  • [molpro-user] Problem with simple DFT calculation: Ru atom   Gerald Knizia
    • [molpro-user] Problem with simple DFT calculation: Ru atom   Kirk Peterson
      • [molpro-user] Problem with simple DFT calculation: Ru atom   Kirk Peterson
      • [molpro-user] Problem with simple DFT calculation: Ru atom   Peter Knowles
      • [molpro-user] Problem with simple DFT calculation: Ru atom   Neeraj Rai
• [molpro-user] Installing molpro - GA toolkit needed, or can we use openmpi by itself?   Benji Wakely
  • [molpro-user] Installing molpro - GA toolkit needed, or can we use openmpi by itself?   Andy May
    • [molpro-user] Installing molpro - GA toolkit needed, or can we use openmpi by itself?   Benji Wakely
      • [molpro-user] Installing molpro - GA toolkit needed, or can we use openmpi by itself?   Andy May
      • [molpro-user] Installing molpro - GA toolkit needed, or can we use openmpi by itself?   Benji Wakely
      • [molpro-user] Installing molpro - GA toolkit needed, or can we use openmpi by itself?   Andy May
      • [molpro-user] Installing molpro - GA toolkit needed, or can we use openmpi by itself (solved)   Benji Wakely
• [molpro-user] Excited states with LCC2   Borys Szefczyk
  • [molpro-user] Excited states with LCC2   Daniel Kats
• [molpro-user] Molpro 2010.1-23 on CentOS 6.0 does not work   David Danovich
  • [molpro-user] How to punch MO coefficients?   Toshimasa ISHIDA
    • [molpro-user] How to punch MO coefficients?   Peter Knowles
  • [molpro-user] Molpro 2010.1-23 on CentOS 6.0 does not work   Andy May
    • [molpro-user] {SPAM}? Re: Molpro 2010.1-23 on CentOS 6.0 does not work   David Danovich
      • [molpro-user] Molpro 2010.1-23 on CentOS 6.0 does not work   Andy May
      • [molpro-user] Molpro 2010.1-23 on CentOS 6.0 does not work   David Danovich
      • [molpro-user] Molpro 2010.1-23 on CentOS 6.0 does not work   Andy May
      • [molpro-user] Molpro 2010.1-23 on CentOS 6.0 does not work   Peter Ruprecht
• Re: [molpro-user] Problem with parallel mrci   Andy May
• [molpro-user] Error msg in CI   Aris Mitropoulos
  • [molpro-user] Error msg in CI   Benjamin Levine
• [molpro-user] parallel molpro and PBSPro on more than 1 node   Ulrike Nitzsche
  • [molpro-user] parallel molpro and PBSPro on more than 1 node   Manhui Wang
    • [molpro-user] parallel molpro and PBSPro on more than 1 node   Reuti
    • [molpro-user] parallel molpro and PBSPro on more than 1 node   Ulrike Nitzsche
• [molpro-user] Transition density matrices from CASSCF   lilianna bryjko
• [molpro-user] t1/d1 diag value   Li Jun
  • [molpro-user] t1/d1 diag value   Li Jun
• [molpro-user] unreasonable norm   Matija HUZAK
• [molpro-user] Transition density matrices   lilianna bryjko
• [molpro-user] Inconsistent CI results   Aris Mitropoulos
• [molpro-user] Questiion about stable=opt condition in gaussian   anirban mandal
  • [molpro-user] Questiion about stable=opt condition in gaussian   Kirk Peterson
• [molpro-user] ECP and CCSD(T)-F12   Attila Bende
  • [molpro-user] ECP and CCSD(T)-F12   Grant Hill
  • [molpro-user] ECP and CCSD(T)-F12   Kirk Peterson
• [molpro-user] Active space problem   Aris Mitropoulos
• [molpro-user] Using diabatic states (ddr) for further calculations.   Sve N
• [molpro-user] VMP2, VCI calculations teminated with 'segmentation Violation error' , using downloaded MOLPRO 2010.1 binary code   Andy May
• [molpro-user] Scaling factor   lilianna bryjko
• [molpro-user] The Ignore_Error option on the orbital directive   Andy May
• [molpro-user] MS-MR-CASPT2: gradient calculation changes the wavefunction - which is the "right" one?   Sve N
• [molpro-user] SINGULARITY IN SCHMIDT ORTHOGONALISER   Thomas Vent-Schmidt
  • [molpro-user] SINGULARITY IN SCHMIDT ORTHOGONALISER   Thomas Vent-Schmidt
• [molpro-user] Advanced Methods and Applications in Quantum Chemistry: Stuttgart, Germany, March 26 – 30, 2012   Advanced Methods and Applications in Quantum Chemistry
• [molpro-user] hessian matrix in internal coordinate system   David Danovich
• [molpro-user] MRCI convergence problems with AlO   Lorenzo Lodi
  • [molpro-user] MRCI convergence problems with AlO   Alexander Mitrushchenkov
• [molpro-user] Quadrupole moment   lilianna bryjko
  • [molpro-user] Quadrupole moment   Tatiana Korona
• [molpro-user] Tables   Wafaa Fawzy

Last message date: Fri Sep 30 21:09:13 BST 2011
Archived on: Fri Apr 4 12:08:46 BST 2014

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