March 2018 Archives by author

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Starting: Thu Mar 1 10:33:46 CET 2018
Ending: Sat Mar 31 17:53:37 CEST 2018
Messages: 26

• [molpro-user] Skip MCSCF and start CASPT2 with preoptimized MOs   Yuri Alexandre Aoto
• [molpro-user] calculating dipole moment using finite field   Mahdi Yousefi Atashgah
• [molpro-user] error during executation of molpro   Patricia Barreto
• [molpro-user] restart   Klaus Doll
• [molpro-user] Skip MCSCF and start CASPT2 with preoptimized MOs   Klaus Doll
• [molpro-user] ? The problem occurs in muwvfc:spieig   Amar Dora
• [molpro-user] How to analyze the result of the MS-CASPT2   der Anbeter des Geistes
• [molpro-user] Convert Hartree-Fock wavefunction file to csv/txt file?   Hao, Hongxia
• [molpro-user] basis set from EMSL   Grant Hill
• [molpro-user] restart   Hoffman, Gerald
• [molpro-user] CIPT2 segmentation violation   Jacky LIEVIN
• [molpro-user] Convert Hartree-Fock wavefunction file to csv/txt file?   Jacky LIEVIN
• [molpro-user] Skip MCSCF and start CASPT2 with preoptimized MOs   Jacky LIEVIN
• [molpro-user] Typo in manual for option "-t"   Andy May
• [molpro-user] basis set from EMSL   Peterson, Kirk
• [molpro-user] Typo in manual for option "-t"   Reuti
• [molpro-user] Behavior of -t is not identical to export OMP_NUM_THREADS   Reuti
• [molpro-user] Oversubscription of granted cores   Reuti
• [molpro-user] MRCC calls with dir= in the input file   Reuti
• [molpro-user] Relativistic corrections to first- and second-order properties   Leonid Shirkov
• [molpro-user] CIPT2 segmentation violation   Hans-Joachim Werner
• [molpro-user] CIPT2 segmentation violation   Hans-Joachim Werner
• [molpro-user] Relativistic corrections to first- and second-order properties   ZOUWL
• [molpro-user] Skip MCSCF and start CASPT2 with preoptimized MOs   Dawid das
• [molpro-user] basis set from EMSL   behnam nikoobakht
• [molpro-user] Problem in CASSCF Calculation   rudraditya sarkar

Last message date: Sat Mar 31 17:53:37 CEST 2018
Archived on: Mon Apr 2 09:58:15 CEST 2018

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