June 2005 Archives by author

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Starting: Wed Jun 1 09:56:31 BST 2005
Ending: Wed Jun 29 00:46:16 BST 2005
Messages: 57

• [molpro-user] RASSCF - Defining active space   David Ambrosek
• [molpro-user] Triplet Phi States   Allan East
• [molpro-user] ctype_b   Bernd Hartke
• [molpro-user] ctype_b   Bernd Hartke
• [molpro-user] cartesian keyword and core orbitals   Dima Khoroshun
• [molpro-user] cartesian keyword and core orbitals   Dima Khoroshun
• [molpro-user] -W wfdir problem   Rika Kobayashi
• [molpro-user] Excited State Optimization with RS2   Przemyslaw Kolek
• [molpro-user] Prints a list of uncoupled pair energies   Tatiana Korona
• [molpro-user] UNREASONABLE NORM. CALCULATION STOPPED   Tatiana Korona
• [molpro-user] Re: [Molpro-user] MOLPRO with HP itanium machine   S. V. K. Kumar
• [molpro-user] Counter Poise Corrected Dipole Moment   Joseph Lane
• [molpro-user] Excited State Optimization with RS2   Dr Seth OLSEN
• [molpro-user] System variable to indicate restart?   Dr Seth OLSEN
• [molpro-user] Conical intersection optimization algorithm   Dr Seth OLSEN
• [molpro-user] Problem with state-averaged RASSCF   Dr Seth OLSEN
• [molpro-user] RASSCF imput syntax   Dr Seth OLSEN
• [molpro-user] Continued RASSCF trouble   Dr Seth OLSEN
• [molpro-user] RASSCF: ?PROGRAMMING ERROR: UNKNOWN PARAMETER THRPSP IN INPUT SET THRESH FOR PROGRAM MULTI   Dr Seth OLSEN
• [molpro-user] -W wfdir problem   Dr Seth OLSEN
• [molpro-user] save optimization information   Dr Seth OLSEN
• [molpro-user] Strange limit on RASSCF sizes - uncovered bug?   Dr Seth OLSEN
• [molpro-user] non-consecutive frozen-core orbitals   Adriana Olleta
• [molpro-user] SGI IRIX blas and lapack libraries   Lisa M. Perez
• [molpro-user] SO ECPs and Hydrogen   Kirk Peterson
• [molpro-user] Triplet Phi States   Kirk Peterson
• [molpro-user] non-consecutive frozen-core orbitals   Kirk Peterson
• [molpro-user] cartesian keyword and core orbitals   Peter REINHARDT
• [molpro-user] Triplet Phi States   MEYER EDMUND RICHARD
• [molpro-user] CASSCF ORBITAL GUESS   John Sears
• [molpro-user] No convergence of CPHF   John Sears
• [molpro-user] Unrelaxed natural orbitals   John Sears
• [molpro-user] ?ERROR IN WRITE_DUMP: TOO MANY ENTRIES IN RECORD   Mario Tacconi
• [molpro-user] SO ECPs and Hydrogen   Matt Thompson
• [molpro-user] question about energy after uks optg   Ling Tong
• [molpro-user] two questions about casscf for O2   Ling Tong
• [molpro-user] some question about the CASSCF/MRCI of the excitated state of O2   Ling Tong
• [molpro-user] Is it possible to run a spin-orbital coupling job for 49 atom-containing system?   Yong Wang
• [molpro-user] CASPT2 frequencies   H. -J. Werner
• [molpro-user] Excited State Optimization with RS2   H. -J. Werner
• [molpro-user] CASSCF - insufficient memory available   Nick Wilson
• [molpro-user] SGI IRIX blas and lapack libraries   Nick Wilson
• [molpro-user] -W wfdir problem   Nick Wilson
• [molpro-user] ctype_b   Nick Wilson
• [molpro-user] ?ERROR IN WRITE_DUMP: TOO MANY ENTRIES IN RECORD   Nick Wilson
• [molpro-user] CASSCF ORBITAL GUESS   Xinzheng Yang
• [molpro-user] some question about the CASSCF/MRCI of the excitated state of O2   Xinzheng Yang
• [molpro-user] singlet diradical   ghoffman
• [molpro-user] REQUESTED DENSITY NOT FOUND IN RECORD   liuxj at iccas.ac.cn
• [molpro-user] follow reaction path   liuxj at iccas.ac.cn
• [molpro-user] pspace   liuxj at iccas.ac.cn
• [molpro-user] save optimization information   liuxj at iccas.ac.cn
• [molpro-user] can molpro follow the reaction path ?   liuxj at iccas.ac.cn
• [molpro-user] CASPT2 frequencies   hudock at spawn.scs.uiuc.edu
• [molpro-user] Prints a list of uncoupled pair energies   haibo yi
• [molpro-user] UNREASONABLE NORM. CALCULATION STOPPED   haibo yi
• [molpro-user] non-consecutive frozen-core orbitals   아드리애나 올레타

Last message date: Wed Jun 29 00:46:16 BST 2005
Archived on: Fri Apr 4 12:08:33 BST 2014

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