April 2011 Archives by author

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Starting: Fri Apr 1 10:40:47 BST 2011
Ending: Fri Apr 29 13:36:10 BST 2011
Messages: 95

• [molpro-user] spin-orbital coupling calculation   MITRUSHCHENKOV Alexander
• [molpro-user] Alpha binaries available?   Peter Barfuss
• [molpro-user] Spin-Orbit Coupling and Isotope Dependence   Soren Eustis
• [molpro-user] Problem in compilation of molpro2010 with GA   T.M.D. Graen
• [molpro-user] Is there always a helper process in parallel calculations with molpro2010.1 ?   Evgeniy Gromov
• [molpro-user] Problems with a large eom-ccsd calculation   Evgeniy Gromov
• [molpro-user] Problems with a large eom-ccsd calculation   Evgeniy Gromov
• [molpro-user] Problem in compilation of molpro2010 with GA   Evgeniy Gromov
• [molpro-user] Problems with a large eom-ccsd calculation   Evgeniy Gromov
• [molpro-user] Problems with a large eom-ccsd calculation   Evgeniy Gromov
• [molpro-user] Problems with a large eom-ccsd calculation   Evgeniy Gromov
• [molpro-user] Problems with compilation using the new ga-5-0-2   Evgeniy Gromov
• [molpro-user] Problems with a large eom-ccsd calculation   Evgeniy Gromov
• [molpro-user] Problems with a large eom-ccsd calculation   Evgeniy Gromov
• [molpro-user] Is it possible to do local eom-ccsd with molpro 2010.1 ???   Evgeniy Gromov
• [molpro-user] Local eom-ccsd crashes with the error: Y in K inconsistency in domain detected   Evgeniy Gromov
• [molpro-user] Problems with a large eom-ccsd calculation   Evgeniy Gromov
• [molpro-user] Local eom-ccsd crashes with the error: Y in K inconsistency in domain detected   Evgeniy Gromov
• [molpro-user] unrealistic calculation of iondine ECP?   Hill, John Grant
• [molpro-user] problem in CI   Glen Jenness
• [molpro-user] problem in CI   Glen Jenness
• [molpro-user] Local eom-ccsd crashes with the error: Y in K inconsistency in domain detected   Daniel Kats
• [molpro-user] Molpro 2010.1 PL20 with mpich2-nemesis and GA 5.0.2   Jacek Klos
• [molpro-user] Molpro 2010.1 PL20 with mpich2-nemesis and GA 5.0.2   Jacek Klos
• [molpro-user] Molpro 2010.1 PL20 with mpich2-nemesis and GA 5.0.2   Jacek Klos
• [molpro-user] Molpro 2010.1 PL20 with mpich2-nemesis and GA 5.0.2   Jacek Klos
• [molpro-user] deleting/freezing virtuals in CISD or CCSD?   Gerald Knizia
• [molpro-user] Large differences between CPU TIME and REAL TIME   Gerald Knizia
• [molpro-user] Linearly dependence of basis when expanding the basis   Gerald Knizia
• [molpro-user] unrealistic calculation of iondine ECP?   Gerald Knizia
• [molpro-user] spin-orbital coupling calculation   Peter Knowles
• [molpro-user] problem in CI   Peter Knowles
• [molpro-user] symmetry problem in geometry optimization?   Peter Knowles
• [molpro-user] deleting/freezing virtuals in CISD or CCSD?   Tatiana Korona
• [molpro-user] Linearly dependence of basis when expanding the basis   Tatiana Korona
• [molpro-user] Problems with a large eom-ccsd calculation   Tatiana Korona
• [molpro-user] Local eom-ccsd crashes with the error: Y in K inconsistency in domain detected   Tatiana Korona
• [molpro-user] unrealistic calculation of iondine ECP?   Jeong Sik Lim
• [molpro-user] symmetry problem in geometry optimization?   Jeong Sik Lim
• [molpro-user] Large differences between CPU TIME and REAL TIME   Gregory Magoon
• [molpro-user] Large differences between CPU TIME and REAL TIME   Gregory Magoon
• [molpro-user] deleting/freezing virtuals in CISD or CCSD?   Gershom (Jan M.L.) Martin
• [molpro-user] Molpro 2010.1 PL20 with mpich2-nemesis and GA 5.0.2   Andy May
• [molpro-user] Molpro 2010.1 PL20 with mpich2-nemesis and GA 5.0.2   Andy May
• [molpro-user] Alpha binaries available?   Andy May
• [molpro-user] Parallel Molpro compilation on AMD/Opteron - ARCMI problem with executable   Andy May
• [molpro-user] Vibrational mp2   Andy May
• [molpro-user] mppx binary version ?   Andy May
• [molpro-user] Phases of wavefunctions discontinuous   Aris Mitropoulos
• [molpro-user] Linearly dependence of basis when expanding the basis   Łukasz Miądowicz
• [molpro-user] Linearly dependence of basis when expanding the basis   Łukasz Miądowicz
• [molpro-user] Linearly dependence of basis when expanding the basis   Łukasz Miądowicz
• [molpro-user] Energy level shift   Łukasz Miądowicz
• [molpro-user] Energy level shift   Łukasz Miądowicz
• [molpro-user] deleting/freezing virtuals in CISD or CCSD?   Kirk Peterson
• [molpro-user] numerical gradient after SA-CASSCF   Kirk Peterson
• [molpro-user] GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS   Kirk Peterson
• [molpro-user] Error in geometry specification   Kirk Peterson
• [molpro-user] Error in geometry specification   Kirk Peterson
• [molpro-user] memory problems in UCCSD-F12   Kirk Peterson
• [molpro-user] Molpro 2010.1 PL20 with mpich2-nemesis and GA 5.0.2   Kirk Peterson
• [molpro-user] Molpro 2010.1 PL20 with mpich2-nemesis and GA 5.0.2   Kirk Peterson
• [molpro-user] The problem occurs in writew   Kirk Peterson
• [molpro-user] Large differences between CPU TIME and REAL TIME   Kirk Peterson
• [molpro-user] Linearly dependence of basis when expanding the basis   Kirk Peterson
• [molpro-user] Linearly dependence of basis when expanding the basis   Kirk Peterson
• [molpro-user] Linearly dependence of basis when expanding the basis   Kirk Peterson
• [molpro-user] Parallel Molpro compilation on AMD/Opteron - ARCMI problem with executable   Łukasz Rajchel
• [molpro-user] Parallel Molpro compilation on AMD/Opteron - ARCMI problem with executable   Łukasz Rajchel
• [molpro-user] mppx binary version ?   Falk Richter
• [molpro-user] memory problems in UCCSD-F12   Nino Runeberg
• [molpro-user] memory problems in UCCSD-F12   Toru Shiozaki
• [molpro-user] problem in CI   Toru Shiozaki
• [molpro-user] NaCl CASSCF input   Toru Shiozaki
• [molpro-user] Calculating Franck-Condon Factors in Molpro   Jonathan Sivan
• [molpro-user] Is there always a helper process in parallel calculations with molpro2010.1 ?   Manhui Wang
• [molpro-user] Problems with a large eom-ccsd calculation   Manhui Wang
• [molpro-user] Problem in compilation of molpro2010 with GA   Manhui Wang
• [molpro-user] Problems with a large eom-ccsd calculation   Manhui Wang
• [molpro-user] Problems with a large eom-ccsd calculation   Manhui Wang
• [molpro-user] Problems with a large eom-ccsd calculation   Manhui Wang
• [molpro-user] CBS extrapolation for scs-mp2   ERSIN YURTSEVER
• [molpro-user] CBS extrapolation for scs-mp2   Robert Zaleśny
• [molpro-user] numerical gradient after SA-CASSCF   andrzeja at chemia.uj.edu.pl
• [molpro-user] GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS   gaosm09
• [molpro-user] spin-orbital coupling calculation   gaosm09
• [molpro-user] The problem occurs in writew   gaosm09
• [molpro-user] Vibrational mp2   harding
• [molpro-user] NaCl CASSCF input   natalie harries
• [molpro-user] CI spin density   ioffe
• [molpro-user] Error in geometry specification   anirban mandal
• [molpro-user] Wavefunction stability check   anirban mandal
• [molpro-user] Extra symmetry error   zgf at uni.opole.pl
• [molpro-user] Extra symmetry error   zgf at uni.opole.pl
• [molpro-user] CCSD is not converge   tan tran van

Last message date: Fri Apr 29 13:36:10 BST 2011
Archived on: Fri Apr 4 12:08:44 BST 2014

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