November 2013 Archives by author

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Starting: Fri Nov 1 18:28:55 GMT 2013
Ending: Sat Nov 30 09:28:39 GMT 2013
Messages: 57

• [molpro-user] Computing energy difference between atomic term symbols   Bhargava Anusuri
• [molpro-user] Time limit exceeded   Scott Brozell
• [molpro-user] CASSCF energy is significantly changed by state-averaging   Qinghua Cao
• [molpro-user] Restart of MRCI+Q numerical hessian   Denis DUFLOT
• [molpro-user] CASPT2 convergence problem   Werner Győrffy
• [molpro-user] Segmentation fault in Frequencies   Werner Győrffy
• [molpro-user] Segmentation fault in Frequencies   Werner Győrffy
• [molpro-user] Segmentation fault in Frequencies   Werner Győrffy
• [molpro-user] running parallel GA Molpro from under Torque?   Jeff Hammond
• [molpro-user] running parallel GA Molpro from under Torque?   Jeff Hammond
• [molpro-user] running parallel GA Molpro from under Torque?   Jeff Hammond
• [molpro-user] two questions about virtual orbitals   Irikura, Karl K. Dr.
• [molpro-user] problem in CPHF   Moilanen Jani
• [molpro-user] problem in CPHF   Moilanen Jani
• [molpro-user] two questions about virtual orbitals   Dan Kats
• [molpro-user] two questions about virtual orbitals   Dan Kats
• [molpro-user] Segmentation fault in Frequencies   Shachar Klaiman
• [molpro-user] Why {MRCI; ... NOEXC} energies differ from input CASSCF ones?   Jacek Antoni Klos
• [molpro-user] Strange results FCI for scandium atom   Peter Knowles
• [molpro-user] SAPT in monomer basis   Tatiana Korona
• [molpro-user] Why {MRCI; ... NOEXC} energies differ from input CASSCF ones?   Lorenzo Lodi
• [molpro-user] Why {MRCI; ... NOEXC} energies differ from input CASSCF ones?   Lorenzo Lodi
• [molpro-user] CASSCF energy is significantly changed by state-averaging   Lorenzo Lodi
• [molpro-user] Strange results FCI for scandium atom   Lorenzo Lodi
• [molpro-user] Perform CASSCF with CAS(19/15)   G Mahesh
• [molpro-user] Building Molpro 2012.1.5 in parallel with Intel MPI   Andy May
• [molpro-user] Time limit exceeded   Andy May
• [molpro-user] FCI problem (molpro 2012.1)   Andy May
• [molpro-user] NBO analysis problem   Andy May
• [molpro-user] running parallel GA Molpro from under Torque?   Andy May
• [molpro-user] running parallel GA Molpro from under Torque?   Andy May
• [molpro-user] Compiling MOLPRO   Andy May
• [molpro-user] running parallel GA Molpro from under Torque?   Andy May
• [molpro-user] Compiling MOLPRO   Daisuke Minakata
• [molpro-user] two questions about virtual orbitals   Peterson, Kirk
• [molpro-user] molpor counts the wrong number of active orbitals and then terminates   Peterson, Kirk
• [molpro-user] problem in CPHF   Peterson, Kirk
• [molpro-user] Building Molpro 2012.1.5 in parallel with Intel MPI   Robert Polly
• [molpro-user] Evaluation of the Hamiltonian with a given WF in ci   Elisa Rebolini
• [molpro-user] running parallel GA Molpro from under Torque?   Grigory Shamov
• [molpro-user] running parallel GA Molpro from under Torque?   Grigory Shamov
• [molpro-user] running parallel GA Molpro from under Torque?   Grigory Shamov
• [molpro-user] running parallel GA Molpro from under Torque?   Grigory Shamov
• [molpro-user] running parallel GA Molpro from under Torque?   Grigory Shamov
• [molpro-user] running parallel GA Molpro from under Torque?   Grigory Shamov
• [molpro-user] MRCI   Ewa Szreder
• [molpro-user] MRCI-F12   Ewa Szreder
• [molpro-user] CASSCF oscillator strength for a spin-allowed transitio is zero?   Yang Yang
• [molpro-user] CASPT2 convergence problem   Yang Yang
• [molpro-user] molpor counts the wrong number of active orbitals and then terminates   Yang Yang
• [molpro-user] localize ligand orbital for CASSCF (standard BOYS and PIPEK didn't work)   Yang Yang
• [molpro-user] problem in CPHF   Shu Yinan
• [molpro-user] Analytical gradients with relativistic correction   Ryan Zaari
• [molpro-user] Does Molpro support analytical gradients with relativistic correction?   Ryan Zaari
• [molpro-user] NBO analysis problem   sutay at itu.edu.tr
• [molpro-user] saving dump record and using it as initial guess   elkeshavarz5 at sci.ui.ac.ir
• [molpro-user] Level shift corrected energies   A.Zech at stud.uni-heidelberg.de

Last message date: Sat Nov 30 09:28:39 GMT 2013
Archived on: Fri Apr 4 12:08:51 BST 2014

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