July 2013 Archives by thread

• Messages sorted by: [ subject ] [ author ] [ date ]

Starting: Mon Jul 1 15:33:30 BST 2013
Ending: Wed Jul 31 18:23:02 BST 2013
Messages: 77

• [molpro-user] Functionality of new MRCIC code   Gerald Knizia
  • [molpro-user] Functionality of new MRCIC code   Lorenzo Lodi
• [molpro-user] Problems during make MOLPRO_OPTIONS=-n4 test   G Mahesh
  • [molpro-user] Problems during make MOLPRO_OPTIONS=-n4 test   Andy May
    • [molpro-user] Problems during make MOLPRO_OPTIONS=-n4 test   G Mahesh
      • [molpro-user] Problems during make MOLPRO_OPTIONS=-n4 test   G Mahesh
      • [molpro-user] Problems during make MOLPRO_OPTIONS=-n4 test   G Mahesh
    • [molpro-user] Problems during make MOLPRO_OPTIONS=-n4 test   G Mahesh
      • [molpro-user] Problems during make MOLPRO_OPTIONS=-n4 test   Andy May
• [molpro-user] [SCF] more than 2000, MW gives : "** On entry to DGESVD parameter number ** had an illegal value"   Edrisse Chermak
  • [molpro-user] [SCF] more than 2000, MW gives : "** On entry to DGESVD parameter number ** had an illegal value"   Jeff Hammond
• [molpro-user] Question on MRCI energies in multi-state calculations   Lorenzo Lodi
• [molpro-user] [SCF] more than 2000,   Rika Kobayashi
  • [molpro-user] [SCF] more than 2000,   Rika Kobayashi
    • [molpro-user] [SCF] more than 2000, MW gives : "** On entry to DGESVD parameter number ** had an illegal value"   Edrisse Chermak
• [molpro-user] What is the memory needed in the QCISD(T)/cc-pVTZ calculations?   czhouscu
• [molpro-user] problem with parallel molpro   "Dr. Carsten Müller"
  • [molpro-user] problem with parallel molpro   Andy May
• [molpro-user] compilation error with gcc-4.7 reg   Rajagopala Reddy seelam
  • [molpro-user] compilation error with gcc-4.7 reg   Andy May
    • [molpro-user] compilation error with gcc-4.7 reg   Rajagopala Reddy seelam
      • [molpro-user] compilation error with gcc-4.7 reg   Andy May
  • [molpro-user] compilation error with gcc-4.7 reg   Rajagopala Reddy seelam
• [molpro-user] Too many records - reservem   Gabriel Freitas
• [molpro-user] simetry error   Diana Rodríguez
  • [molpro-user] simetry error   Werner Gyorffy
• [molpro-user] LT-DF-LCC2 - basis set problem   Attila Bende
• [molpro-user] Odd CASSCF analytic hessian results   chung
• [molpro-user] Nonadiabatic coupling matrix elements between Slater determinants   Hirohiko Kono
  • [molpro-user] Nonadiabatic coupling matrix elements between Slater determinants   Sve N
• [molpro-user] Spin -Orbit splitting by Stuttgart ECP reg   Arpita Ghosh
  • [molpro-user] Spin -Orbit splitting by Stuttgart ECP reg   Peterson, Kirk
  • [molpro-user] Spin -Orbit splitting by Stuttgart ECP reg   Zork Zou
• [molpro-user] Molpro v. 2012 failing 10 last tests on 2 nodes.   Piotr Stuglik
  • [molpro-user] Molpro v. 2012 failing 10 last tests on 2 nodes.   Andy May
• [molpro-user] erratic energies   Aris Mitropoulos
• [molpro-user] negative eigenvalues in basis construction in CCSD-F12   Mariusz Radon
• [molpro-user] Molpro Help   Brandon Buncher
  • [molpro-user] Molpro Help   Peterson, Kirk
    • [molpro-user] Molpro Help   Brandon Buncher
      • [molpro-user] Molpro Help   Brandon Buncher
      • [molpro-user] Molpro Help   Peter Reinhardt
    • [molpro-user] Molpro Help   Peterson, Kirk
    • [molpro-user] Molpro Help   Peterson, Kirk
      • [molpro-user] Molpro Help   Brandon Buncher
• [molpro-user] Is it a bug about LZZ expection ?   mingkai
• [molpro-user] CASVB multiple states   Michael Nix
• [molpro-user] BUG report: MCSCF VB output   Michael Nix
• [molpro-user] Which GA?   Piotr Stuglik
  • [molpro-user] Which GA?   Andy May
• [molpro-user] Problem with molpro 2010.1.26 mpp and torque 3.0.5   Fabricio Cannini
  • [molpro-user] Problem with molpro 2010.1.26 mpp and torque 3.0.5   Andy May
    • [molpro-user] Problem with molpro 2010.1.26 mpp and torque 3.0.5   Fabricio Cannini
• [molpro-user] Machine readable output?   Susi Lehtola
  • [molpro-user] Machine readable output?   Seth Olsen
  • [molpro-user] Machine readable output?   Gerald Knizia
• [molpro-user] NACME calculations   diwaker kumar
  • [molpro-user] NACME calculations   Andy May
• [molpro-user] How to compute MP2 natural orbitals?   Panwang Zhou
  • [molpro-user] How to compute MP2 natural orbitals?   Werner Győrffy
• [molpro-user] **** SINGULARITY IN SCHMIDT ORTHOGONALISER   mahesh gudem
  • [molpro-user] **** SINGULARITY IN SCHMIDT ORTHOGONALISER   Brandon Buncher
• [molpro-user] orbitals to domains attribution problem on df-lccsd(t)-f12 with interact=1   Edrisse Chermak
• [molpro-user] MRCC compilation   Jacek Antoni Klos
  • [molpro-user] MRCC compilation   Andy May
• [molpro-user] Saving Kohn-Sham density on a grid to a file   Łukasz Rajchel
• [molpro-user] Can't find scratch files   Gabriel Freitas
  • [molpro-user] Can't find scratch files   Reuti
• [molpro-user] a question out of curiosity   Rajagopala Reddy seelam
  • [molpro-user] a question out of curiosity   Peterson, Kirk
    • [molpro-user] a question out of curiosity   Rajagopala Reddy seelam
      • [molpro-user] a question out of curiosity   Andy May
• [molpro-user] Error prior to EOM-CCSD iterations (failure in dsyev , The problem occurs in diag2)   Evgeniy Gromov
  • [molpro-user] Error prior to EOM-CCSD iterations (failure in dsyev , The problem occurs in diag2)   Jeff Hammond
    • [molpro-user] Error prior to EOM-CCSD iterations (failure in dsyev , The problem occurs in diag2)   Evgeniy Gromov
• [molpro-user] basis sets for tddft calculation   ancborin at iq.usp.br
• [molpro-user] MPI Error   Quandt, Robert

Last message date: Wed Jul 31 18:23:02 BST 2013
Archived on: Fri Apr 4 12:08:50 BST 2014

• Messages sorted by: [ subject ] [ author ] [ date ]