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• hexadecapole moment (bug?) Omololu
• MRCI thresholds or contractions Fabio Mariotti
• Memory problems with LMP2 optimization Rodolfo Briones
  • Re: Memory problems with LMP2 optimization Nick Wilson
• "Missing library symbol table" on HP Aristotle Papakondylis
• "Unreasonable NORM." problem Jingjing Zheng
• Opteron & compilers Scott Yockel
  • Re: Opteron & compilers Matt Hodges
• SGI MIPS 64CPU install problem Wheeler, Dr M.D.
  • Re: SGI MIPS 64CPU install problem Nick Wilson
• EOM and RCCSD/UCCSD lei
• Conical intersection versus avoided crossing Evgeniy Gromov
• spin-singlet broken-symmetry UHF/UKS solution FRank Wagner
• CI problem with no excitation option Shai Ronen
• Freezing virtual orbitals Christian Sturm
• GA ERROR fehler? Scott Yockel
• RS2 problems Qadir K. Timerghazin
• Re: Opteron port James Fitzpatrick
  • Re: Opteron port Matt Hodges
• "too many records" error AKINAGA Yoshinobu
• using LIBMOL file Patrick Jemmer
  • [molpro-user] RE: using LIBMOL file Peter Knowles
• cannot use ECP46MWB_AVTZ for Iodide Rodolfo Briones Jerez
• LMP2 geometry optimization? Rodolfo Briones Jerez
• How to do optimization in Td Boggavarapu, Kiran
• RHF Oribtals Order bug? Shai Ronen
• casscf/MRCI geometry optimization Ed Lee
• Conical Intersections Jim Kress
• Information from binary files 1 and 2 in ASCII format Miroslav Kohout
• Multiple copies of list postings MOLPRO
• Additional basis function on the ghost atom Daniel Svozil
  • Re: Additional basis function on the ghost atom Tatiana Korona
  • Solved - Additional basis function Daniel Svozil
• MCSCF geometry optimization Shai Ronen
• Geometry error problem Jingjing Zheng
• problem with alaska gradients rborrelli
• Multiple processes per node on a cluster MOLPRO
• itanium crash with large molpro jobs Ed Lee
• [no subject] Clima
• Spin-Orbit Bug? The Matt
• TRYING TO READ BEYOND RECORD BOUNDARY Fabio Mariotti
  • Re: TRYING TO READ BEYOND RECORD BOUNDARY Matt Hodges
• Printing reference weight in RS2 calculations Valerie Vallet
  • Re: Printing reference weight in RS2 calculations rborrelli
• "Unreasonable Norm" problem with UCCSD. Shai Ronen
• Molpro on opteron Wheeler, Dr M.D.
  • Re: Molpro on opteron Matt Hodges
  • Re: Molpro on opteron Alex Brown
  • Re: Molpro on opteron Nick Wilson
• Parallel molprop_2002_6 from binaries does not work MOLPRO
  • Re: Parallel molprop_2002_6 from binaries does not work Nick Wilson
• unpacking molpro somewhere other than /root? Suzanne
  • Re: unpacking molpro somewhere other than /root? Suzanne
• UCCSD(T) issue anthony . scott
• Freezing atoms in cartesian coordinates? Rodolfo Briones Jerez
• problem generating output files Suzanne
  • Re: problem generating output files Suzanne
• File header error running Molpro on multiple cluster nodes Karen Haskell
• spin-orbit eigenvectors Michael Deskevich
• convergence problem Iryna
• turning off symmetry Qadir K. Timerghazin
  • Re: turning off symmetry Nick Wilson
• Re: Molpro version James A.J. Fitzpatrick
• Installation problems with RH9.0/PGF90 5.0 Alex Brown
• Re: Itanium2/ DSYMV and DGEMV problem Jacek Klos
  • Re: Itanium2/ DSYMV and DGEMV problem Matt Hodges
  • Re: Itanium2/ DSYMV and DGEMV problem Ludger Palm
  • Re:Itanium2/ DSYMV and DGEMV problem Jacek Klos
  • Re: Itanium2/ DSYMV and DGEMV problem Matt Hodges
  • Itanium2/ DSYMV and DGEMV problem Jacek Klos
  • Re: Itanium2/ DSYMV and DGEMV problem Matt Hodges
• Re: parser object Itanium Jacek Klos
  • Re: parser object Itanium Matt Hodges
  • parser object Itanium Jacek Klos
  • Re: parser object Itanium Matt Hodges
  • Re: Failure in dsyev - Itanium with MKL libs James A.J. Fitzpatrick
  • Re: Failure in dsyev - Itanium with MKL libs Matt Hodges
  • Re: Failure in dsyev - Itanium with MKL libs James A.J. Fitzpatrick
  • molpro2002.6 ECP bug? Jacek Klos
  • Re: molpro2002.6 ECP bug? Kirk Peterson
  • Re: molpro2002.6 ECP bug? Kirk Peterson
  • Re: molpro2002.6 ECP bug? Nick Wilson
• Re: Failure in dsyev - Itanium2 MKL6 James A.J. Fitzpatrick
• Re: Addendum was Re: now problems RUNNING molpro2002.6: ADDRESSERROR crashes Garold Murdachaew
• Itanium and Molpro Jacek Klos
• Re: Itanium 2 and testjob failure James A.J. Fitzpatrick
• Re: Molpro 2002 with Itanium64 system James A.J. Fitzpatrick
  • RE: Molpro 2002 with Itanium64 system James A.J. Fitzpatrick
• Singlet/Triplet crossing calculation Takao Kobayashi
• problems compiling molpro2002.6 with ifc and mkl on linux xeon Garold Murdachaew
  • Re: problems compiling molpro2002.6 with ifc and mkl on linux xeon Nick Wilson
  • now problems RUNNING molpro2002.6: ADDRESS ERROR crashes Garold Murdachaew
• running on ramdisk? Richard Christie
• Dependency problem installing molpro-mpp-2002_6-10.p4.rpm Jim Kress
  • Re: Dependency problem installing molpro-mpp-2002_6-10.p4.rpm Nick Wilson
• re: libc.so.6(GLIBC_2.3) is needed by molpro-2002.6-10 Jim Kress
• Re: 2002.6 problem with HCS radical Nick Wilson
• Molpro and Mac OS X problems Elena Jakubikova
• BMAT error in CX search Chris Evenhuis
• Sig figs Nathan DeYonker
  • Re: Sig figs Timothy John Giese
• Building a cluster to run Molpro Wheeler, Dr M.D.
  • Re: Building a cluster to run Molpro Kirk Peterson
• not enough space for scratch file? zsu
• Too Many Active Orbitals? The Matt
  • Re: Too Many Active Orbitals? Nick Wilson
  • Too Many Active Orbitals? The Matt
  • Too Many Active Orbitals? Peter Knowles
• Is 'gamma' reserved internal variable? Jacek Klos
  • Re: Is 'gamma' reserved internal variable? Omololu
  • Re: Is 'gamma' reserved internal variable? Matt Hodges
• RedHat 9 and SuSE 8.2 binary rpms Nick Wilson
• Can molpro write out normalized orbital coefficients? Creon Levit
  • RE: Can molpro write out normalized orbital coefficients? Peter Knowles
• Parallel Molpro won't run on >1 node! The Matt
  • Re: Parallel Molpro won't run on >1 node! The Matt
• problems with Xe-N2 calculations qwen
  • problems with Xe-N2 calculations Peter Knowles
• problems with Xe calculations qwen
  • problems with Xe calculations qwen
  • problems with Xe calculations qwen
  • problems with Xe calculations Peter Knowles
• Opteron 64 bit processor compatibility Mike Salazar
  • Re: Opteron 64 bit processor compatibility Nick Wilson
  • Re: Opteron 64 bit processor compatibility The Matt
  • Re: Opteron 64 bit processor compatibility Kirk Peterson
• nshell problem am
  • nshell problem Peter Knowles
• Bug? Omololu
  • RE: Bug? Peter Knowles
• nstati error Mike Salazar
• Error(s) in finite-field calculations Omololu
• ions Iryna
  • Re: ions Scott Yockel
• Re: FOLLOW-UP Re: weird problem with MOLPRO2002.6mpp and Red Hat 8.0 Rodolfo Briones Jerez
  • Re: FOLLOW-UP Re: weird problem with MOLPRO2002.6mpp and Red Hat 8.0 Pawel Dziekonski
  • Re: FOLLOW-UP Re: weird problem with MOLPRO2002.6mpp and Red Hat 8.0 Matt Hodges
• problem with Douglas-Kroll calculations Pawel Dziekonski
  • Re: problem with Douglas-Kroll calculations Pawel Dziekonski
  • Re: problem with Douglas-Kroll calculations Jan M.L.
• alpha: 4 jobs and crawling? Pawel Dziekonski
  • Re: alpha: 4 jobs and crawling? Thomas Weber
  • Re: alpha: 4 jobs and crawling? Pawel Dziekonski
  • RE: alpha: 4 jobs and crawling? Peter Knowles
  • Re: alpha: 4 jobs and crawling? Pawel Dziekonski
  • Re: alpha: 4 jobs and crawling? Pawel Dziekonski
• Re: MRCI problem Timothy John Giese
• Re: BSSE calculations Timothy John Giese
• B3LYP Ines Despotovic
• RASSCF and number orbitals in AS sterzel
• signal 11 on geometry optimization Sigismondo Boschi
• ccsd(t) single point fials after magic iteration number 6 Ilja Khavrutskii
  • Re: ccsd(t) single point fials after magic iteration number 6 Peter Knowles
• problem with single-point calculations Aleksey Kuznetsov
  • Re: problem with single-point calculations Peter Knowles
• Re: link problem with 2002 mpp myrinet James A.J. Fitzpatrick
• PES of H2-H2 middhap
• ccsd(t) memory dependence Harding, Lawrence B.
• Re: Re: question on reading ASCII orbitals for casscf calculation Ilja Khavrutskii
  • Re: question on reading ASCII orbitals for casscf calculation Seth Olsen
• Coulson Energies Christa Dorma
• configure problem Aristotle Papakondylis
• Error after increasing mxrec LEININGER Thierry
• TRANH problem (bug?) Ronen Shai
• Second-Order CI Possible? The Matt
• viewing MOs written to molden-formatted file Olga Dmitrenko
• BSSE Prankul Middha
  • Re: BSSE uccatvm
• Molpro: conical intersection search Matthew E. Cremeens
• Molpro: reordering orbitals? Matthew E. Cremeens
  • Re: Molpro: reordering orbitals? Seth Olsen
• Bug in property program Andreas Hesselmann
• Open-shell SCF calculation with transition metals Nathan DeYonker
• Problem with setting geometry using Z-matrix Evgeniy Gromov
• Error reading Akyl Tulegenov
  • RE: Error reading Akyl Tulegenov
• Re: Building Molpro for Alpha Linux Nick Wilson
  • Re: Building Molpro for Alpha Linux David Smith
  • Building Molpro for Alpha Linux Peter Knowles
  • Re: Building Molpro for Alpha Linux David Smith
  • Building Molpro for Alpha Linux Peter Knowles
• Re: linear dependent basis Elena Jakubikova
  • linear dependent basis Peter Knowles
  • Re: linear dependent basis Elena Jakubikova
• Problems with mpp Raffaele Borrelli
  • Problems with mpp Peter Knowles

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