molpro-user  

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• 2004/11/24 [molpro-user] Can Molpro print test to a specified external file? Dr Seth OLSEN
• 2004/11/24 Re: [molpro-user] Parallel Molpro sometimes not working on Opteron Reuti
• 2004/11/24 [molpro-user] Vadim V. Kislov
• 2004/11/24 Re: [molpro-user] Building molpro2002.6 parallel executable. Need help! Matt Thompson
• 2004/11/24 Re: [molpro-user] Building molpro2002.6 parallel executable. Need help! Reuti
• 2004/11/24 [molpro-user] Building molpro2002.6 parallel executable. Need help! Vadim V. Kislov
• 2004/11/24 [molpro-user] Restarting Geometry Optimizations Dr Seth OLSEN
• 2004/11/23 Re: [molpro-user] test job hangs on FC2 Xeon Node Nick Wilson
• 2004/11/22 [molpro-user] test job hangs on FC2 Xeon Node Dr Seth OLSEN
• 2004/11/21 [molpro-user] problems with running test set Dr Seth OLSEN
• 2004/11/19 Re: [molpro-user] changing compilers to build MolPro Stephan Schenk
• 2004/11/18 [molpro-user] changing compilers to build MolPro Dr Seth OLSEN
• 2004/11/18 [molpro-user] Parallel calculation of SA-MCSCF gradient Takao Kobayashi
• 2004/11/17 [molpro-user] more on h2o_select test Dr Seth OLSEN
• 2004/11/17 [molpro-user] Node hanging on h2o_select test job continued Dr Seth OLSEN
• 2004/11/17 [molpro-user] DDR in Geometry Loop Matt Thompson
• 2004/11/16 [molpro-user] Sign of Non-Adiabatic Coupling Matrix Elements (NACME) T J Dhilip Kumar
• 2004/11/16 Re: [molpro-user] Test error on AIX 5.2L for parallel runs Reuti
• 2004/11/16 Re: [molpro-user] Test error on AIX 5.2L for parallel runs Sigismondo Boschi
• 2004/11/15 Re: [molpro-user] Problem with ZnCl2 Muller, Richard
• 2004/11/15 Re: [molpro-user] Problem with ZnCl2 H. -J. Werner
• 2004/11/14 [molpro-user] Problem with ZnCl2 Muller, Richard
• 2004/11/13 [molpro-user] Test error on AIX 5.2L for parallel runs Reuti
• 2004/11/13 Re: [molpro-user] Make error on AIX 5.2L Reuti
• 2004/11/13 Re: [molpro-user] Make error on AIX 5.2L Nick Wilson
• 2004/11/13 [molpro-user] Parallel Molpro sometimes not working on Opteron Reuti
• 2004/11/13 [molpro-user] Make error on AIX 5.2L Reuti
• 2004/11/11 [molpro-user] Test job h2o_select hanging dual-Xeon Fedora2 node Dr Seth OLSEN
• 2004/11/11 (fwd) [molpro-user] MCSCF orbital energies? H. -J. Werner
• 2004/11/11 [molpro-user] MCSCF orbital energies? Nathan DeYonker
• 2004/11/11 Re: [molpro-user] UCCSD(T): MOLPRO vs. Gaussian H. -J. Werner
• 2004/11/11 [molpro-user] UCCSD(T): MOLPRO vs. Gaussian Jan M.L.
• 2004/11/10 [molpro-user] HF/6-31G(d) energy is higher than GAUSSIAN03 energy KOTA DAIGOKU
• 2004/11/10 Re: [molpro-user] problem during 'make' on p4 Stephan Schenk
• 2004/11/09 [molpro-user] problem during 'make' on p4 Dr Seth Carlton OLSEN
• 2004/11/09 [molpro-user] Reaction path following with approximate or no hessians Dr Seth Carlton OLSEN
• 2004/11/09 RE: [molpro-user] frequencies at the uccsd level Li, Jun
• 2004/11/09 [molpro-user] frequencies at the uccsd level Kadir Diri
• 2004/11/09 Re: [molpro-user] ECP basis set input for SO calculation Kirk Peterson
• 2004/11/09 [molpro-user] ECP basis set input for SO calculation Peng Zou
• 2004/10/31 [molpro-user] representation of d/f functions Chris Evenhuis
• 2004/10/27 [molpro-user] Re: trouble configuring molpr2002.6 on dual itanium with HPUX Garold Murdachaew
• 2004/10/27 [molpro-user] trouble configuring molpr2002.6 on dual itanium with HPUX Garold Murdachaew
• 2004/10/26 Re: [molpro-user] 64-bit test jobs fail Nick Wilson
• 2004/10/26 [molpro-user] 64-bit test jobs fail Wheeler, Dr M.D.
• 2004/10/26 [molpro-user] mxshel problem Aristotle Papakondylis
• 2004/10/25 Re: [Fwd: [molpro-user] configure failure] Nick Wilson
• 2004/10/25 [molpro-user] configure failure Wheeler, Dr M.D.
• 2004/10/24 Re: [molpro-user] symmetric vibrational displacement coordinates H. -J. Werner
• 2004/10/24 [molpro-user] symmetric vibrational displacement coordinates Dima Khoroshun
• 2004/10/23 [molpro-user] symmetry Dima Khoroshun
• 2004/10/22 [molpro-user] Spin-orbit coupling calculations output Tao-Nhan Nguyen
• 2004/10/18 Re: [molpro-user] Itanium machine Nick Wilson
• 2004/10/18 [molpro-user] Direct UMP2 problem Richard Wheatley
• 2004/10/18 [molpro-user] Itanium machine S. V. K. Kumar
• 2004/10/15 Re: [molpro-user] TCGMSG or MPI Nick Wilson
• 2004/10/14 [molpro-user] TCGMSG or MPI Wheeler, Dr M.D.
• 2004/10/05 [molpro-user] MRCI problem David Wilson
• 2004/10/01 [molpro-user] Can MolPro do these? Hu, Qing Miao
• 2004/09/30 [molpro-user] Molpro and Rocks Wheeler, Dr M.D.
• 2004/09/27 [molpro-user] Problem with t2 Norm in MP2 calculations Christof Woell
• 2004/09/21 Re: [molpro-user] linear dependence in basis Kirk Peterson
• 2004/09/21 [molpro-user] linear dependence in basis John S. Sears
• 2004/09/16 Re: [molpro-user] Shared memory problem using RPMs Nick Wilson
• 2004/09/15 Re: [molpro-user] Cartesian or Polar Functions [?] Stephan Schenk
• 2004/09/15 [molpro-user] Shared memory problem using RPMs Scott Yockel
• 2004/09/15 [molpro-user] Cartesian or Polar Functions [?] Patrick Jemmer
• 2004/09/10 [molpro-user] frequencies for SA-CASSCF Evgeniy Gromov
• 2004/09/10 [molpro-user] oscillator strength malkhasi
• 2004/09/06 [molpro-user] CASSCF - maximum iteration problem Tao-Nhan Nguyen
• 2004/09/06 [molpro-user] AO integral file Loriano Storchi
• 2004/09/02 Re: [molpro-user] parallel molpro behavior Nick Wilson
• 2004/08/31 [molpro-user] parallel molpro behavior Sigismondo Boschi
• 2004/08/29 [molpro-user] state-averaged hessian Antara Dutta
• 2004/08/27 Re: [molpro-user] question Kirk Peterson
• 2004/08/27 [molpro-user] question malkhasi
• 2004/08/27 [molpro-user] about casscf Wang Mingwei
• 2004/08/26 [molpro-user] information Balboa, Alex Dr. RDECOM
• 2004/08/17 [molpro-user] FREEZE does not delete some external orbitals? Wei Haiyan
• 2004/08/16 [molpro-user] the error of CASPT2 calculation? Wei Haiyan
• 2004/08/16 [molpro-user] GETMEM ERROR John S. Sears
• 2004/08/12 Re: [molpro-user] multi: direct vs. no direct H. -J. Werner
• 2004/08/12 [molpro-user] multi: direct vs. no direct Fabio Mariotti
• 2004/08/11 Re: [molpro-user] Molpro not clearing memory Fabio Mariotti
• 2004/08/10 RE: [molpro-user] Molpro not clearing memory Jesse Kadosh
• 2004/08/10 Re: [molpro-user] Molpro not clearing memory Charles Edwin Webster
• 2004/08/10 [molpro-user] Molpro not clearing memory Jesse Kadosh
• 2004/08/10 Re: [molpro-user] Printing of Orbital Coefficients Kirk Peterson
• 2004/08/10 Re: [molpro-user] Printing of Orbital Coefficients Fabio Mariotti
• 2004/08/10 [molpro-user] Printing of Orbital Coefficients Evans, Dr C.J.
• 2004/08/05 [molpro-user] Wave function I/O Chris Evenhuis
• 2004/08/04 RE: [molpro-user] increasing maxit Li, Jun
• 2004/08/04 [molpro-user] increasing maxit Scott Yockel
• 2004/08/04 [molpro-user] spherical basis function Takao Kobayashi
• 2004/08/03 Re: [molpro-user] CCSD convergence criteria & restart Matt Hodges
• 2004/08/02 [molpro-user] Si(3P) ccsd(t) Arfon Smith
• 2004/08/01 [molpro-user] CCSD convergence criteria & restart Daniel Svozil
• 2004/08/01 (fwd) [molpro-user] pec calculation H. -J. Werner
• 2004/07/31 [molpro-user] pec calculation Wang Mingwei
• 2004/07/28 [molpro-user] Orthonormal orbitals and CI Yann Tambouret
• 2004/07/28 [molpro-user] Nuclear-Nuclear Repulsion Query Evans, Dr C.J.
• 2004/07/25 [molpro-user] Consecutive MCSCF Calculations Joseph Lane
• 2004/07/22 [molpro-user] geometry Optimization Antara Dutta
• 2004/07/15 Re: [molpro-user] Molpro 2002.6: Problem with Local MP2 (lmp2) together with geometry optimization (optg) Nick Wilson
• 2004/07/15 [molpro-user] Molpro 2002.6: Problem with Local MP2 (lmp2) together with geometry optimization (optg) Ludger Palm
• 2004/07/15 [molpro-user] Problem with CC norm Stavros Kardahakis
• 2004/07/14 Re: [molpro-user] Problem with CC norm Kadir Diri
• 2004/07/14 [molpro-user] Opteron parallel 64-bit build Nick Wilson
• 2004/07/10 [molpro-user] mrci numerical gradient problem Zhen Xie
• 2004/07/09 Re: [molpro-user] Problem with CC norm Matt Thompson
• 2004/07/09 [molpro-user] Problem with CC norm Stavros Kardahakis
• 2004/07/08 Re: [molpro-user] SGI Altix Itanium2 compiler problem Martin Hilgeman
• 2004/07/08 Re: [molpro-user] SGI Altix Itanium2 compiler problem Nick Wilson
• 2004/07/07 [molpro-user] SGI Altix Itanium2 compiler problem Scott Yockel
• 2004/07/07 Re: [molpro-user] Write Error Matt Hodges
• 2004/07/07 [molpro-user] Write Error John S. Sears
• 2004/07/06 [molpro-user] tmpfs scratch? Matt Thompson
• 2004/06/30 [molpro-user] NACME; gradient method Yann Tambouret
• 2004/06/25 [molpro-user] Increment change for numerical hessian calculation Takao Kobayashi
• 2004/06/24 [molpro-user] matrop orbitals Claudine GUTLE
• 2004/06/18 RE: [molpro-user] CASSCF Orbital Exchanging Li, Jun
• 2004/06/18 [molpro-user] CASSCF Orbital Exchanging Patton Fast
• 2004/06/15 [molpro-user] Mulliken population analysis, again Borys Szefczyk
• 2004/06/14 Re: [molpro-user] Mulliken population analysis Matt Hodges
• 2004/06/14 [molpro-user] Mulliken population analysis Borys Szefczyk
• 2004/06/11 RE: [molpro-user] FCI excited states Peter Knowles
• 2004/06/10 Re: [molpro-user] confused about nstati H. -J. Werner
• 2004/06/10 (fwd) [molpro-user] CI vector: the role of the observer (?) H. -J. Werner
• 2004/06/10 [molpro-user] confused about nstati Wang Mingwei
• 2004/06/09 [molpro-user] CI vector: the role of the observer (?) Tim Robinson
• 2004/06/09 [molpro-user] MRCI calc.--weird error Yann Tambouret
• 2004/06/07 [molpro-user] FCI excited states Allan East
• 2004/06/07 [molpro-user] Re: Parse file error on Itanium Jacek Klos
• 2004/06/07 [molpro-user] Parse file error on Itanium Aristotle Papakondylis
• 2004/06/03 [molpro-user] also about optg calculation Wang Mingwei
• 2004/06/03 [molpro-user] also about optg calculation Wang Mingwei
• 2004/06/03 [molpro-user] problems of xen2 single point energy calculation in molpro 2002.6 qing
• 2004/06/03 [molpro-user] about optimization calculation Wang Mingwei
• 2004/06/02 [molpro-user] about state-averaged calculation Wang Mingwei
• 2004/06/01 Re: [molpro-user] Molpro on aix 5.2 Matt Hodges
• 2004/06/01 [molpro-user] Molpro on aix 5.2 Kadir Diri
• 2004/05/27 [molpro-user] element 118 and Molpro Michal Straka
• 2004/05/24 [molpro-user] LS coupling Evangelos Miliordos
• 2004/05/24 Re: [molpro-user] LS coupling Matt Hodges
• 2004/05/24 [molpro-user] running parallel molpro under LAM-MPI Kirk Peterson
• 2004/05/24 [molpro-user] Avoided crossing issue yannpaul
• 2004/05/23 [molpro-user] Multipe States in MRCI Joseph Lane
• 2004/05/20 Re: [molpro-user] LS coupling Nick Wilson
• 2004/05/20 [molpro-user] LS coupling Evangelos Miliordos
• 2004/05/13 Re: [molpro-user] CASSCF Converges on Athlon, Fails on Intel P4 H. -J. Werner
• 2004/05/13 (fwd) [molpro-user] Problems with Coupled-perturbed Hartree-Fock H. -J. Werner
• 2004/05/13 [molpro-user] Problems with Coupled-perturbed Hartree-Fock Christof Woell
• 2004/05/12 RE: [molpro-user] CASSCF Converges on Athlon, Fails on Intel P4 Li, Jun
• 2004/05/12 [molpro-user] CASSCF Converges on Athlon, Fails on Intel P4 Joseph Lane
• 2004/05/12 Re: [molpro-user] limits on the number of records Kirk Peterson
• 2004/05/12 [molpro-user] limits on the number of records (fwd) Dr. Ramon Hernandez Lamoneda
• 2004/05/12 [molpro-user] limits on the number of records Dr. Ramon Hernandez Lamoneda
• 2004/05/11 [molpro-user] Re: molpro on Opteron with SuSe Matt Hodges
• 2004/05/10 [molpro-user] about state-averaged calculation Wang Mingwei
• 2004/05/09 [molpro-user] For your help! Wang Mingwei
• 2004/05/07 [molpro-user] Re: Re: molpro on Opteron with SuSe Andrew Ichimura
• 2004/05/06 Re: [molpro-user] Too many active orbitals Matt Thompson
• 2004/05/06 [molpro-user] Too many active orbitals John S. Sears
• 2004/05/06 [molpro-user] Transient error message Dean Court
• 2004/05/05 [molpro-user] Job crashing on opteron Wheeler, Dr M.D.
• 2004/04/27 [molpro-user] What is the unit of SA-MCSCF gradient? Takao Kobayashi
• 2004/04/21 RE: [molpro-user] P-space A. Metropoulos
• 2004/04/21 [molpro-user] about spin-orbit calculation Wang Mingwei
• 2004/04/20 RE: [molpro-user] P-space Gutowski, Maciej S
• 2004/04/20 [molpro-user] P-space A. Metropoulos
• 2004/04/20 Re: [molpro-user] Program error message Nick Wilson
• 2004/04/20 [molpro-user] Program error message bingwuwang
• 2004/03/31 [molpro-user] RCCSD(T) Convergence Constantine Koukounas
• 2004/03/31 [molpro-user] Dunning aug-cc-pVnZ contraction scheme Patrick Jemmer
• 2004/03/30 (fwd) [molpro-user] Natural Orbitals for UHF, MP2, and QCISD H. -J. Werner
• 2004/03/30 [molpro-user] Natural Orbitals for UHF, MP2, and QCISD Li, Jun
• 2004/03/23 [molpro-user] NSTATI!!! Joseph Lane
• 2004/03/23 [molpro-user] question Maikel
• 2004/03/21 [molpro-user] Molpro performance on opteron H. -J. Werner
• 2004/03/20 [molpro-user] RE: using LIBMOL file Peter Knowles
• 2004/03/19 [molpro-user] RE: Basis set wrong? Li, Jun
• 2004/03/19 [molpro-user] Molpro performance on opteron H. -J. Werner
• 2004/02/09 TEST molpro-user
• 2003/11/10 error message for mpp run of molpro Wheeler, Dr M.D.
• 2003/11/08 Saving variables Nathan DeYonker
• 2003/11/07 Re: Molpro error on Apple G5 OS 10.3 Kirk Peterson
• 2003/11/07 Re: Molpro error on Apple G5 OS 10.3 Kirk Peterson
• 2003/11/07 Re: Molpro error on Apple G5 OS 10.3 Bill Gray
• 2003/11/07 Re: MXDEL Stop on 1-proc job, not on 2-proc...Bug? The Matt
• 2003/11/07 MXDEL Stop on 1-proc job, not on 2-proc...Bug? The Matt
• 2003/11/07 Re: Molpro error on Apple G5 OS 10.3 Nick Wilson
• 2003/11/06 Re: Setting up pbs for use with molpro Charles Edwin Webster
• 2003/11/06 Molpro error on Apple G5 OS 10.3 Bill Gray
• 2003/11/06 Re: Setting up pbs for use with molpro Timothy John Giese
• 2003/11/06 Setting up pbs for use with molpro Wheeler, Dr M.D.
• 2003/11/06 Re: Molpro2002.6 on HP Superdome Jyh-Shyong Ho
• 2003/11/06 Re: Molpro2002.6 on HP Superdome Nick Wilson
• 2003/11/05 Molpro2002.6 on HP Superdome Jyh-Shyong Ho
• 2003/11/04 Controlling multi within CPMCSCF Nathan DeYonker
• 2003/11/03 GAMESS vectors into MOLPRO Jim Kress

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