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

• Earlier messages