August 2011 Archives by author

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Starting: Tue Aug 2 16:39:36 BST 2011
Ending: Wed Aug 31 23:14:20 BST 2011
Messages: 46

• [molpro-user] The Ignore_Error option on the orbital directive   Yuri Alexandre Aoto
• [molpro-user] MCSCF Energy Varies When Printing CI Coefficient from natorb   Mingyang Chen
• [molpro-user] MCSCF Energy Varies When Printing CI Coefficient from natorb   Mingyang Chen
• [molpro-user] Units of mass weighted 2nd derivative matrix   David Danovich
• [molpro-user] Any option to visualize the vibrational modes and molecular orbitals   Leon Freitag
• [molpro-user] Odd basis set output   Grant Hill
• [molpro-user] Basis set problem   Grant Hill
• [molpro-user] restriction on active orbitals in CASPT2   Ilya Ioffe
• [molpro-user] MCSCF Energy Varies When Printing CI Coefficient from natorb   Wanyi Jiang
• [molpro-user] UCCSD-F12 with CASSCF orbitals   Gerald Knizia
• [molpro-user] 回复: Re: 回复: Re: UCCSD-F12 with CASSCF orbitals   Gerald Knizia
• [molpro-user] SOAOTRA error in UCCSD-F12   Gerald Knizia
• [molpro-user] SOAOTRA error in UCCSD-F12   Gerald Knizia
• [molpro-user] Sapt Calculation for Open-Shell Systems   Tatiana Korona
• [molpro-user] Any option to visualize the vibrational modes and molecular orbitals   Tatiana Korona
• [molpro-user] Any option to visualize the vibrational modes and molecular orbitals   Benjamin Levine
• [molpro-user] Check if bands are infrared active   Gang Li
• [molpro-user] VMP2, VCI calculations teminated with 'segmentation Violation error' , using downloaded MOLPRO 2010.1 binary code   Gang Li
• [molpro-user] Permanent installation of dependencies   Gregory Magoon
• [molpro-user] SOAOTRA error in UCCSD-F12   Gregory Magoon
• [molpro-user] SOAOTRA error in UCCSD-F12   Gregory Magoon
• [molpro-user] SOAOTRA error in UCCSD-F12   Gregory Magoon
• [molpro-user] Saving transition density matrices from EOM-CCSD calculation   Hugo Martiniano
• [molpro-user] Sapt Calculation for Open-Shell Systems   Ghazal Mashhadiagha
• [molpro-user] Permanent installation of dependencies   Andy May
• [molpro-user] VMP2, VCI calculations teminated with 'segmentation Violation error' , using downloaded MOLPRO 2010.1 binary code   Andy May
• [molpro-user] molpro job running problem   Andy May
• [molpro-user] Basis set problem   Aris Mitropoulos
• [molpro-user] Odd basis set output   Ciarán Mooney
• [molpro-user] UCCSD-F12 with CASSCF orbitals   Kirk Peterson
• [molpro-user] 回复: Re: UCCSD-F12 with CASSCF orbitals   Kirk Peterson
• [molpro-user] Problem with simple DFT calculation: Ru atom   Kirk Peterson
• [molpro-user] restriction on active orbitals in CASPT2   Toru Shiozaki
• [molpro-user] MCSCF Energy Varies When Printing CI Coefficient from natorb   Toru Shiozaki
• [molpro-user] FW: Check if bands are infrared active   Freeh Sophia
• [molpro-user] Problem with parallel mrci   John Travers
• [molpro-user] Problem with simple DFT calculation: Ru atom   Zork Zou
• [molpro-user] UCCSD-F12 with CASSCF orbitals   binjiang.nju
• [molpro-user] 回复: Re: UCCSD-F12 with CASSCF orbitals   binjiang.nju
• [molpro-user] 回复: Re: 回复: Re: UCCSD-F12 with CASSCF orbitals   binjiang.nju
• [molpro-user] molpro job running problem   chanchal haldar
• [molpro-user] UHF calculation for Ru2 dimer   anirban mandal
• [molpro-user] Problem with simple DFT calculation: Ru atom   anirban mandal
• [molpro-user] Convergence Failure in SAPT calculations   afshan mohajeri
• [molpro-user] problem at mrci level of calculation   amrendra at prl.res.in
• [molpro-user] Any option to visualize the vibrational modes and molecular orbitals   samala nagaprasad reddy

Last message date: Wed Aug 31 23:14:20 BST 2011
Archived on: Thu Sep 1 04:26:08 BST 2011

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