April 2015 Archives by thread

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Starting: Sat Apr 4 18:15:54 BST 2015
Ending: Thu Apr 30 18:55:57 BST 2015
Messages: 20

• [molpro-user] Printing option in SCF PRINT|ORBPRINT=value   Bhargava Anusuri
  • [molpro-user] Printing option in SCF PRINT|ORBPRINT=value   Kirk Peterson
• [molpro-user] bug of analytic gradient calculation   ZOUWL
  • [molpro-user] bug of analytic gradient calculation   Andy May
    • [molpro-user] bug of analytic gradient calculation   Michael Banck
    • [molpro-user] bug of analytic gradient calculation   ZOUWL
      • [molpro-user] bug of analytic gradient calculation   Andy May
• [molpro-user] POPulation analysis from SA-MCSCF for multiple spin states   Sabyashachi Mishra
• [molpro-user] SVD failing on cray xc40 (UNCLASSIFIED)   Andy May
• [molpro-user] Problems with CASSCF calculations of plutonyl (PuO_2)^{+2} in C1 symmetry   Robert Polly
• [molpro-user] Problem with CI calculation   Ulrike Nitzsche
  • [molpro-user] Problem with CI calculation   Andy May
    • [molpro-user] Problem with CI calculation   Ulrike Nitzsche
• [molpro-user] different SZ eigenstates for high spin states   anikodem at ulg.ac.be
  • [molpro-user] different SZ eigenstates for high spin states   Peter Knowles
• [molpro-user] CI coefficients of a MCSCF calculation in the canonical basis   Snake
• [molpro-user] Print orbitals   Avdhoot Datar
• [molpro-user] Fwd: Installing MOLPRO in parallel   Bhargava Anusuri
  • [molpro-user] Fwd: Installing MOLPRO in parallel   Andy May
• [molpro-user] DKH2 gradients   Kirk Peterson

Last message date: Thu Apr 30 18:55:57 BST 2015
Archived on: Fri May 1 10:38:50 BST 2015

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