May 2005 Archives by thread

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Starting: Sun May 1 14:41:38 BST 2005
Ending: Tue May 31 23:12:10 BST 2005
Messages: 62

• [molpro-user] Unknown Error 153   Stephen P. Molnar, Ph.D.
  • [molpro-user] Unknown Error 153   Nick Wilson
• [molpro-user] attempting to define a jacobi coordinate system: zmat error   mario
  • [molpro-user] attempting to define a jacobi coordinate system: zmat error   Dave Moore
    • [molpro-user] attempting to define a jacobi coordinate system: zmat error   mario
    • [molpro-user] attempting to define a jacobi coordinate system: zmat error   mario
    • [molpro-user] attempting to define a jacobi coordinate system: zmat error   mario
• [molpro-user] 3-state mixing angle   William Chua
• [molpro-user] Dipole moment problem   Evans, Dr C.J.
  • [molpro-user] Dipole moment problem   Tatiana Korona
  • [molpro-user] Dipole moment problem   H. -J. Werner
• [molpro-user] CASPT2 / RS2 Excited State Calculation   Joseph Lane
• [molpro-user] installation   mylorien at list.ru
  • [molpro-user] installation   Nick Wilson
• [molpro-user] WF card does not work   Ding Xunlei
  • [molpro-user] WF card does not work   Nick Wilson
  • [molpro-user] WF card does not work   mario
• [molpro-user] pi state in c8v symetry   liuxj at iccas.ac.cn
  • [molpro-user] pi state in c8v symetry   liuxj at iccas.ac.cn
• [molpro-user] FORCES   Jeremy Merritt
• [molpro-user] how to set occupied orbitals   Ling Tong
• [molpro-user] state-averaged MCSCF   liuxj at iccas.ac.cn
• [molpro-user] how to fixup orbitals unchangable in the optimization process   Ling Tong
  • [molpro-user] how to fixup orbitals unchangable in the optimization process   Peter Knowles
• [molpro-user] MOLPRO, MPIRUN & DPLACE   Joseph Lane
  • [molpro-user] MOLPRO, MPIRUN & DPLACE   Nick Wilson
• [molpro-user] installation of patches   Jacky LIEVIN
  • [molpro-user] installation of patches   Nick Wilson
• [molpro-user] some question about the energy after optimization   Ling Tong
• [molpro-user] BASDIM?   Jeremy Merritt
• [molpro-user] frequencies at a conical intersection ?   Hans Jakob Woerner
• [molpro-user] Hard limits on CAS space sizes?   Dr Seth OLSEN
  • [molpro-user] Hard limits on CAS space sizes?   Dr Seth OLSEN
  • [molpro-user] Hard limits on CAS space sizes?   Dr Seth OLSEN
  • [molpro-user] Hard limits on CAS space sizes?   Dr Seth OLSEN
  • [molpro-user] Hard limits on CAS space sizes?   Dr Seth OLSEN
• [molpro-user] Problem with state-averaged RASSCF   Dr Seth OLSEN
  • [molpro-user] Problem with state-averaged RASSCF   H. -J. Werner
• [molpro-user] two print questions   yannpaul at bu.edu
  • [molpro-user] two print questions   Peter Knowles
• [molpro-user] frequencies for a SA-MCSCF wavefunction   Hans Jakob Woerner
• [molpro-user] Failure in large CASPT2(23,19) run   Vadim V. Kislov
  • [molpro-user] Failure in large CASPT2(23,19) run   H. -J. Werner
• [molpro-user] CASSCF limitation?   Xinzheng Yang
  • [molpro-user] CASSCF limitation?   H. -J. Werner
    • [molpro-user] CASSCF limitation?   Xinzheng Yang
      • [molpro-user] CASSCF limitation?   H. -J. Werner
• [molpro-user] running error IBM AIX 5.2 / tcgmsg   Jean-Pierre Dognon
• [molpro-user] Davidson correction   Sergey Varganov
• [molpro-user] Direct and DISKSIZE parameter   Kelly Higgins
• [molpro-user] Interpretation of MRCI output   Dr Seth OLSEN
  • [molpro-user] Interpretation of MRCI output   Dr Seth OLSEN
  • [molpro-user] Interpretation of MRCI output   David Ambrosek
• [molpro-user] differentiate degeneracy of pi state   liuxj at iccas.ac.cn
• [molpro-user] MOLPRO with HP itanium machine   S. V. K. Kumar
  • [molpro-user] MOLPRO with HP itanium machine   Nick Wilson
• [molpro-user] IRC   Haitao Ma
• [molpro-user] how to get Cartesian Force Constants?   Haitao Ma
• [molpro-user] DDR, MIXING, ENERGY   William Chua
• [molpro-user] Spin-Orbit Energy curves   MEYER EDMUND RICHARD
  • [molpro-user] Spin-Orbit Energy curves   Kirk Peterson
• [molpro-user] CASSCF - insufficient memory available   Joseph Lane

Last message date: Tue May 31 23:12:10 BST 2005
Archived on: Fri Apr 4 12:08:33 BST 2014

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