July 2017 Archives by subject

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Starting: Sat Jul 1 13:35:45 CEST 2017
Ending: Mon Jul 31 09:14:12 CEST 2017
Messages: 28

• [molpro-user] About the SOC calculation   der Anbeter des Geistes
• [molpro-user] calculation procedure for vibrational normal mode in molpro   김소연
• [molpro-user] calculation procedure for vibrational normal mode in molpro   ZOUWL
• [molpro-user] CBS extrapolation with CCSD(T)-F12   Endo
• [molpro-user] DIfficulty in performing caspt2 calculation for a Cs symmetry molecule   Gayatri Biswal
• [molpro-user] DIfficulty in performing caspt2 calculation for a Cs symmetry molecule   Timerghazin, Qadir
• [molpro-user] DIfficulty in performing caspt2 calculation for a Cs symmetry molecule   Peterson, Kirk
• [molpro-user] factor for Specification of one-electron operators   Hua-Kuang Lee
• [molpro-user] Full CI not running properly   Hua-Kuang Lee
• [molpro-user] Full CI not running properly   Peter Knowles
• [molpro-user] How to calculate more LS states in SOC   鲁俊波
• [molpro-user] How to resolve the worring in SOC calculation   der Anbeter des Geistes
• [molpro-user] How to resolve the worring in SOC calculation   Alexander Mitrushchenkov
• [molpro-user] inconsistency counterpoise calculations   Hoffman, Gerald
• [molpro-user] Isotopologue VSCF with Potential from PESTRANS   Dinu, Dennis Florian
• [molpro-user] Isotopologue VSCF with Potential from PESTRANS   Guntram Rauhut
• [molpro-user] Molpro-user Digest, Vol 108, Issue 2   Avdhoot Datar
• [molpro-user] Overflow in exponential generator   Pfeifle, Mark Claudius Gerhard
• [molpro-user] Problem in restarting Spin-orbit job   SOUMITRA MANNA
• [molpro-user] puzzling XeF2 result   Hoffman, Gerald
• [molpro-user] puzzling XeF2 result   Klaus Doll
• [molpro-user] puzzling XeF2 result   Jacky LIEVIN
• [molpro-user] puzzling XeF2 result   Jacek Antoni Klos
• [molpro-user] puzzling XeF2 result (corrected)   Hoffman, Gerald
• [molpro-user] puzzling XeF2 result (corrected)   Peter Knowles
• [molpro-user] running FCIQMC   H. Hogreve
• [molpro-user] To change the C1 symmetry to Cs symmetry of a molecule   Gayatri Biswal
• [molpro-user] Unclear problem in EOM-CCSD calculations: "small eigenvalue of S-eff matrix ... This can lead to convergence problems!"   Tatiana Korona

Last message date: Mon Jul 31 09:14:12 CEST 2017
Archived on: Tue Aug 1 07:46:53 CEST 2017

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