October 2008 Archives by thread

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Starting: Wed Oct 1 10:03:40 BST 2008
Ending: Fri Oct 31 15:50:34 GMT 2008
Messages: 81

• [Molpro-user] How I should run the new 2008.1 version   Attila Bende
  • [Molpro-user] How I should run the new 2008.1 version   Kirk Peterson
• [Molpro-user] Segmentation fault with FCI   Lorenzo Lodi
  • [Molpro-user] Segmentation fault with FCI   Kirk Peterson
  • [Molpro-user] Segmentation fault with FCI   Peter Knowles
    • [molpro-user] [Molpro-user] Segmentation fault with FCI   Lorenzo Lodi
      • [molpro-user] [Molpro-user] Segmentation fault with FCI   Peter Knowles
• [Molpro-user] Problems running patcher on 2006.1 version   Valérie Vallet
• [molpro-user] variables in xyz input in Molpro   Sunil Kumar
  • [molpro-user] variables in xyz input in Molpro   Peter Knowles
    • [molpro-user] variables in xyz input in Molpro   Sunil Kumar
• [molpro-user] Frequency calculation   Jayashree
  • [molpro-user] Frequency calculation   Kirk Peterson
    • [molpro-user] Frequency calculation   Jayashree
      • [molpro-user] Frequency calculation   Kirk Peterson
      • [molpro-user] Frequency calculation   Jayashree
      • [molpro-user] Frequency calculation   Kirk Peterson
• [molpro-user] NaN trouble with dft gradient   Bastiaan J. Braams
  • [molpro-user] NaN trouble with dft gradient   Peter Knowles
• [molpro-user] disk and memory requirements for MP2   ERSIN YURTSEVER
  • [molpro-user] disk and memory requirements for MP2   Gerald Knizia
  • [molpro-user] disk and memory requirements for MP2   Hans-Joachim Werner
• [molpro-user] local MP2   ERSIN YURTSEVER
• [molpro-user] error running MRCI in parallel   William Chua
• [molpro-user] Spin-Orbit matrix elements doubts   lg at fc.unesp.br
  • [molpro-user] Spin-Orbit matrix elements doubts   Kirk Peterson
• [molpro-user] FCI and MRCI methods   rama chandran
  • [molpro-user] FCI and MRCI methods   Kirk Peterson
• [molpro-user] Molpro 2008.1 execution problem   A. Saieswari
  • [molpro-user] Molpro 2008.1 execution problem   Peter Knowles
    • [molpro-user] Regarding Molpro 2008.1 execution   A. Saieswari
• [molpro-user] 2008.1 + ifort 10.1 gives ARMCI segfault   Benj FitzPatrick
• [molpro-user] bug in SAPT?   Glen Jenness
  • [molpro-user] bug in SAPT?   Andreas Hesselmann
• [molpro-user] NBO Failure in Molpro2008.1 (bug?)   S4C6Ar Chung
  • [molpro-user] NBO Failure in Molpro2008.1 (bug?)   Hans-Joachim Werner
• [molpro-user] workaround: parallel M2008 stalls on startup under SuSE   Gershom (Jan) Martin
• [molpro-user] 2008.1 + ifort 10.1 gives ARMCI segfault - RESOLVED   Benj FitzPatrick
• [molpro-user] openmp   Gregersen, Brent
  • [molpro-user] openmp   Manhui Wang
• [molpro-user] Reg: Overlap matrix between two excited states   Ganga Periyasamy
• [molpro-user] Installing molpro in MPI version   Ganga Periyasamy
  • [molpro-user] Installing molpro in MPI version   Manhui Wang
• [molpro-user] CASSCF oscillator strengths   Tanja van Mourik
  • [molpro-user] CASSCF oscillator strengths   Kirk Peterson
  • [molpro-user] CASSCF oscillator strengths   Evgeniy Gromov
• [molpro-user] Visualization of Molpro output files   Grigoriy Zhurko
• [molpro-user] Storing vectors   Jayashree
  • [molpro-user] Storing vectors   Peter Knowles
• [molpro-user] Which version of 2008 for an AMD Athalon 64 X2 machine   S. V. K. Kumar
• [molpro-user] F12 methods   Christian Evenhuis
  • [molpro-user] F12 methods   Kirk Peterson
  • [molpro-user] F12 methods   Gerald Knizia
  • [molpro-user] F12 methods   Hans-Joachim Werner
• [molpro-user] mp2-f12   Hans-Joachim Werner
• [molpro-user] Numerical geometry opt   Jason Byrd
  • [molpro-user] Numerical geometry opt   Hans-Joachim Werner
• [molpro-user] linearly dependent basis sets   ERSIN YURTSEVER
  • [molpro-user] linearly dependent basis sets   Kirk Peterson
• [molpro-user] Installing molpro in MPI version]   Manhui Wang
• [molpro-user] Optimisation to a minimum   Jayashree
  • [molpro-user] Optimisation to a minimum   Terry Frankcombe
  • [molpro-user] Optimisation to a minimum   Kirk Peterson
    • [molpro-user] Optimisation to a minimum   Jayashree
• [molpro-user] Mac OS X parallel installation   Vincent BOUDON
  • [molpro-user] Mac OS X parallel installation   jacek klos
  • [molpro-user] Mac OS X parallel installation   Andy May
• [molpro-user] (no subject)   lpviegas at ci.uc.pt
• [molpro-user] CASSCF convergence thresholds when running OPTG   lpviegas at ci.uc.pt
• [molpro-user] Reg: MCSCF: how to define spin symmetry for open shell systems   Ganga Periyasamy
  • [molpro-user] Reg: MCSCF: how to define spin symmetry for open shell systems   Kirk Peterson
• [molpro-user] molpro2008.1 AIX   John Travers
  • [molpro-user] molpro2008.1 AIX   rossi at york.cuny.edu
    • [molpro-user] molpro2008.1 AIX   Jyh-Shyong
    • [molpro-user] molpro2008.1 AIX   rossi at york.cuny.edu
  • [molpro-user] molpro2008.1 AIX   Andy May
• [molpro-user] Molpro 2008 - clearspeed   Lorenzo Gontrani
  • [molpro-user] Molpro 2008 - clearspeed   Fred Manby
• [molpro-user] scaling with number of processors   Benj FitzPatrick
• [molpro-user] Spin orbit coupling calculations   Rajagopala Reddy seelam
• [molpro-user] saving FCI vectors   Jason Byrd

Last message date: Fri Oct 31 15:50:34 GMT 2008
Archived on: Fri Apr 4 12:08:38 BST 2014

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