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• Catastrophic failure in diagonalization(hsdel)??? Yann Tambouret
• Basis set wrong? Wei Haiyan
• MRCI: restart and one-interaction only Julien Toulouse
• T1/T2 Amplitudes & D1/D2 Diagnostics Nathan DeYonker
• Multi problems in MR-AQCC calculations Joris Kuipers
• Re: DFT Peter REINHARDT
• DFT with exact exchange Peter REINHARDT
• Printing MP2 Orbitals Joseph Lane
• strange CASSCF controlled exit FRank Wagner
• Error in esp_grid_trace? Andreas Hesselmann
• Expectation value of LZ with MRCI wfn Jacek Klos
• Re: tried MOLPRO Bill Gray
  • RE: tried MOLPRO Arrington Jr, Charles A.
• E_2 components in MP2 christoph loschen
• Initial guess of broken symmetry wangbw
• Molpro configure fails on RedHat 9.0 with PGI compilers on DELL 2.4GHz Bill Gray
  • Re: Molpro configure fails on RedHat 9.0 with PGI compilers on DELL 2.4GHz Nick Wilson
• Error on make of ftconv.exe not finding -lf2c Bill Gray
  • Re: Error on make of ftconv.exe not finding -lf2c Kirk Peterson
  • Re: Error on make of ftconv.exe not finding -lf2c Bill Gray
  • Re: Error on make of ftconv.exe not finding -lf2c Kirk Peterson
  • Re: Error on make of ftconv.exe not finding -lf2c Nick Wilson
• RS2 freqs/optimization Qadir K. Timerghazin
  • Re: RS2 freqs/optimization H. -J. Werner
• Re: initial guess in molpro H. -J. Werner
• spin orbit output Suzanne
• B3LYP Geometry Optimization John S. Sears
• MOLPRO >2GB RAM on IA32/Linux? Gershom (Jan M.L.) Martin
  • Re: MOLPRO >2GB RAM on IA32/Linux? Nick Wilson
• RI-MP2 calculations hcmch
  • Re: RI-MP2 calculations Nick Wilson
• open shell wavefunctions with zero total spin in molpro Xiaojing Shi
• How to print more orbitals in DFT? Li, Jun
  • How to print more orbitals in DFT? Peter Knowles
• Re: spin-orbit eigenvectors Shai Ronen
• Can spin-orbit use both all-E and ECP basis sets simultaneously? Meirong Lin
• Asking for a help Godefroid Gahungu
  • Difficulties to tune or test MOLPRO 2002.6 Godefroid Gahungu
  • Re: Difficulties to tune or test MOLPRO 2002.6 Nick Wilson
• MRCI crashes with too many orbitals error Joris Kuipers
  • Re: MRCI crashes with too many orbitals error H. -J. Werner
• correct HF orbitals Antara Dutta
• "maxrec not big enough" Charles Arrington
  • Re: "maxrec not big enough" Nick Wilson
• TOO MANY ENTRIES IN RECORD ... Michael Vogel
• Print the reduced density matrix wangbw
  • Print the reduced density matrix Peter Knowles
• No binding of Pt2 Joris Kuipers
• No binding of Pt2! Joris Kuipers
  • RE: Re: No binding of Pt2! Li, Jun
• What is overall spin for state averaged CASSCF calculation? Jim Kress
• ACTIVE in XYZ optimizations Rodolfo Briones
• [no subject] Seth Olsen
• notation for Midi! basis sets Seth Olsen
  • Re: notation for Midi! basis sets Matt Hodges
• MOLPRO on G5 Apostolos Kalemos
• Orbital record saving Nathan DeYonker
• output of two-particle (coulomb) -integrals Michael Vogel
  • Re: output of two-particle (coulomb) -integrals H. -J. Werner
  • output of two-particle (coulomb) -integrals Peter Knowles
• molpro on Opteron with SuSe Mike Salazar
  • Re: molpro on Opteron with SuSe Matt Hodges
• Write Error Wheeler, Dr M.D.
• Problem with CI with no excitations option (bug?) Shai Ronen
• Z Matrix/ orientation questions - different results G98 vs MOLPRO Jim Kress
  • Re: Z Matrix/ orientation questions - different results G98 vs MOLPRO Matt Hodges
  • Re: Z Matrix/ orientation questions - different results G98 vs MOLPRO Jim Kress
• A question about frequency calculation wangbw
• mpptune Jim Kress
  • Re: mpptune Nick Wilson
• READM: TRYING TO READ BEYOND RECORD BOUNDARY: Jacek Klos
• adding basis sets to molpro library Suzanne Jamesina Belshaw
  • Re: adding basis sets to molpro library Matt Hodges
• DFT and ghost basis sets Peter REINHARDT
  • Re: DFT and ghost basis sets Matt Hodges
• basis set input Suzanne
• The keyword shift of CASPT2 calculations wangbw
• cube file format is questionable Jim Kress
  • Re: cube file format is questionable Jim Kress
• number of reference configuration Lin Meirong
• The -G command switch The Matt
• Re: Molpro error on Apple G5 OS 10.3 - Now Corrected Bill Gray
• Numerical Gradients CCSD(T) Luke Thomas
  • Re: Numerical Gradients CCSD(T) H. -J. Werner
  • Building on Enterprise Linux 3 Jan M.L.
  • Re: Building on Enterprise Linux 3 The Matt
  • Re: Building on Enterprise Linux 3 The Matt
  • Re: Building on Enterprise Linux 3 Nick Wilson
• Issue with mpp molpro Louis
• error message Antara Dutta
  • error message Antara Dutta
• Cannot run parallel molpro. Help! Rodolfo Briones
  • Re: Cannot run parallel molpro. Help! N. Wilson
• FCI Apostolos Kalemos
  • FCI Peter Knowles
• cipt2 calculation of a excited state Kalju Kahn
  • Re: cipt2 calculation of a excited state Benoît BRAÏDA
• Restricted CI? Apostolos Kalemos
  • restricted ci? Apostolos Kalemos
  • Re: restricted ci? Benoît BRAÏDA
• Br Basis sets Patrick Jemmer
• Variable assignment, do loops, and put statements Seth Olsen
• basis set Iryna
  • Re: basis set Matt Hodges
• 2Gb memory problem Andrea Miani
• CIPT2 - MaxActOp Teodoro Laino
• Matrix elements of lx,ly,lz Girts Barinovs
• [no subject] bauschli
• Last-digit reproducibility, CCSD(T) optimization Allan East
• variable referencing in MolPro Seth Olsen
  • Re: variable referencing in MolPro Matt Hodges
  • Re: variable referencing in MolPro Tatiana Korona
• [no subject] Apostolos Kalemos
• MRCI problems Nathan DeYonker
• The problem occurs in AO_Integral_Matrix_Get Aristotle Papakondylis
• Molpro: xyz input and atom reordering Alex Brown
• Molpro on a SPARC running linux Wheeler, Dr M.D.
• Linear dependence in geometry optimization Dave Moore
• Re: ccsd(t) Aiko Huckauf
• ccsd(t) C1 structre geometry optimization error Aleksey Kuznetsov
  • Re: ccsd(t) C1 structre geometry optimization error Olga Dmitrenko
  • Re: ccsd(t) C1 structre geometry optimization error Elena Jakubikova
  • Re: ccsd(t) C1 structre geometry optimization error Carl Krauthauser
  • Re: ccsd(t) C1 structre geometry optimization error Elena Jakubikova
  • Re: ccsd(t) C1 structre geometry optimization error Olga Dmitrenko
  • Re: ccsd(t) C1 structre geometry optimization error Elena Jakubikova
• spin-orbit coupling David Hirst
• Integral sorting problem Aristotle Papakondylis
  • Re: Integral sorting problem Aristotle Papakondylis
• memory and disk requirements H. -J. Werner
• M. on parallel architecture Elmar Gerwalin
• version 2002.3/2000.1 compatibility? Ronen Shai
• VSXC functional Eliseo Ruiz
• Itanium2 Success The Matt
• Largefile support Endo Yasuki
• Not able to tune or test MOLPRO 2002.3 Carl Krauthauser
  • Re: Not able to tune or test MOLPRO 2002.3 Nick Wilson
• Molpro2000.1 on Solaris 2.6 Wheeler, Dr M.D.
• MCSCF orbitals Ronen Shai
• MCSCF difficulties Nathan DeYonker
• Transition properties Ronen Shai
• Re: undefined refs to libt.so in MOLPRO 2002 parallel version James A.J. Fitzpatrick
• wrabs error Michal Straka
• MRCI convergence problem Michael McGuire
• MOLPRO on Itanium2, 64 bit Linux Richard Christie
• Conical intersection line on hypersurface and 'INACTIVE' IM Grant
• Problem with the CPMCSCF_HESSIAN program Igor Pugliesi
  • Re: Problem with the CPMCSCF_HESSIAN program James A.J. Fitzpatrick
• Re: Re: ccsd(t) single point fials after magic iteration number 6 Ilja Khavrutskii
  • Re: Re: ccsd(t) single point fials after magic iteration number 6 ag0020
• Re: B3LYP anthony . scott
• [no subject] Nguyen Kiet A Contr AFRL/MLPJ