March 2010 Archives by author

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Starting: Mon Mar 1 16:57:31 GMT 2010
Ending: Wed Mar 31 08:07:56 BST 2010
Messages: 79

• [molpro-user] 5d basis function definitions   Papp Attila
• [molpro-user] default fitting basis for F12   Boris Averkiev
• [molpro-user] density fitting basis   Attila Bende
• [molpro-user] FCI max iterations   Jussi Eloranta
• [molpro-user] FCI max iterations   Jussi Eloranta
• [molpro-user] Problems with molpro2009 installation on Power6 AIX 6.1   Andrew Emerson
• [molpro-user] CCSD density matrix/natural orbitals   Terry Frankcombe
• [molpro-user] CCSD density matrix/natural orbitals   Terry Frankcombe
• [molpro-user] MRCI MORE OCCUPIED ORBITALS THAN BASIS FUNCTIONS   Terry Frankcombe
• [molpro-user] 5d basis function definitions   Will Glover
• [molpro-user] 5d basis function definitions   Will Glover
• [molpro-user] SAPT problem   AYORINDE HASSAN
• [molpro-user] SAPT problem   AYORINDE HASSAN
• [molpro-user] SAPT problem   Andreas Hesselmann
• [molpro-user] SAPT problem   Andreas Hesselmann
• [molpro-user] {SPAM}? A question about obtaining C6 coefficient from SAPT calculation   Andreas Hesselmann
• [molpro-user] density fitting basis   Grant Hill
• [molpro-user] Open shell CC woes   Mikael Johansson
• [molpro-user] Open shell CC woes   Mikael Johansson
• [molpro-user] CCSD(T) with the BSSE   Yulia Kalugina
• [molpro-user] MRCI   Yulia Kalugina
• [molpro-user] Counterpoise-corrected properties   Yulia Kalugina
• [molpro-user] MRCI MORE OCCUPIED ORBITALS THAN BASIS FUNCTIONS   Yulia Kalugina
• [molpro-user] (local) CCSD   Stefan Knippenberg
• [molpro-user] NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD.   Stefan Knippenberg
• [molpro-user] NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD.   Stefan Knippenberg
• [molpro-user] density fitting basis   Gerald Knizia
• [molpro-user] FCI max iterations   Peter Knowles
• [molpro-user] Molpro-normalization convention question   Peter Knowles
• [molpro-user] symmetry/no symmetry in molpro2009.1   Peter Knowles
• [molpro-user] regarding characterization of rydberg state   Tatiana Korona
• [molpro-user] restart optg   Jacky LIEVIN
• [molpro-user] MRCC and xml output   Lorenzo Lodi
• [molpro-user] regarding characterization of rydberg state   TANMOY MONDAL
• [molpro-user] regarding spatial extent of excited state...   TANMOY MONDAL
• [molpro-user] {SPAM}? OPTG fails; No gradient founf for point 0 ZSTATUS=0   Sebastian Marquardt
• [molpro-user] More State Than Configurations Specified   Joshua Paul Martin
• [molpro-user] SAPT problem   Andy May
• [molpro-user] default fitting basis for F12   Andy May
• [molpro-user] CCSD(T) with the BSSE   Andy May
• [molpro-user] MULTI maxiter   Andy May
• [molpro-user] MULTI maxiter   Andy May
• [molpro-user] about the optimization with MULTI   Andy May
• [molpro-user] ACPF and frequencies   Andy May
• [molpro-user] Problem   Andy May
• [molpro-user] Problems with molpro2009 installation on Power6 AIX 6.1   Andy May
• [molpro-user] CCSd(T) with core   Kirk Peterson
• [molpro-user] More State Than Configurations Specified   Kirk Peterson
• [molpro-user] CCSD density matrix/natural orbitals   Kirk Peterson
• [molpro-user] Open shell CC woes   Kirk Peterson
• [molpro-user] MRCI   Kirk Peterson
• [molpro-user] NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD.   Kirk Peterson
• [molpro-user] NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD.   Kirk Peterson
• [molpro-user] Open shell CC woes   Kirk Peterson
• [molpro-user] symmetry/no symmetry in molpro2009.1   Neeraj Rai
• [molpro-user] Bug report: optg for UMP2 in Molpro 2009.1 is broken, the same job works in 2006.1   Konstantin Tokarev
• [molpro-user] ACPF and frequencies   Konstantin Tokarev
• [molpro-user] FCI max iterations   Konstantin Tokarev
• [molpro-user] MRCC and xml output   Manhui Wang
• [molpro-user] MRCC and xml output   Manhui Wang
• [molpro-user] Bug report: optg for UMP2 in Molpro 2009.1 is broken, the same job works in 2006.1   Manhui Wang
• [molpro-user] {SPAM}? MEMORY USAGE   Manhui Wang
• [molpro-user] NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD.   Hans-Joachim Werner
• [molpro-user] NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD.   Charles Wood
• [molpro-user] restarting rs3 calculations   Clemens Woywod
• [molpro-user] MULTI maxiter   Tim Wright
• [molpro-user] Molpro-normalization convention question   Z.Masin
• [molpro-user] {SPAM}? A question about obtaining C6 coefficient from SAPT calculation   cong.wang
• [molpro-user] {SPAM}? A question about obtaining C6 coefficient from SAPT calculation   cong.wang
• [molpro-user] multipole moments   cong.wang
• [molpro-user] sapt   cong.wang
• [molpro-user] A question about SAPT_ICPKS option in molpro   cong.wang
• [molpro-user] sapt   cong.wang
• [molpro-user] {SPAM}? MEMORY USAGE   mahesh kumar
• [molpro-user] sapt   mahesh kumar
• [molpro-user] sapt   mahesh kumar
• [molpro-user] Problem   luca_moscardini at virgilio.it
• [molpro-user] about the optimization with MULTI   迷阳
• [molpro-user] g and h vectors in conical intersection calculation   임정식

Last message date: Wed Mar 31 08:07:56 BST 2010
Archived on: Fri Apr 4 12:08:42 BST 2014

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