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Messages by Date

• 2003/11/03 CP-MCSCF bug Chris Evenhuis
• 2003/11/03 hexadecapole moment (bug?) Omololu
• 2003/10/31 MRCI thresholds or contractions Fabio Mariotti
• 2003/10/29 Re: Memory problems with LMP2 optimization Nick Wilson
• 2003/10/28 Memory problems with LMP2 optimization Rodolfo Briones
• 2003/10/24 "Missing library symbol table" on HP Aristotle Papakondylis
• 2003/10/20 "Unreasonable NORM." problem Jingjing Zheng
• 2003/10/17 Re: Opteron & compilers Matt Hodges
• 2003/10/16 Opteron & compilers Scott Yockel
• 2003/10/16 Re: SGI MIPS 64CPU install problem Nick Wilson
• 2003/10/16 SGI MIPS 64CPU install problem Wheeler, Dr M.D.
• 2003/10/15 EOM and RCCSD/UCCSD lei
• 2003/10/14 Conical intersection versus avoided crossing Evgeniy Gromov
• 2003/10/14 spin-singlet broken-symmetry UHF/UKS solution FRank Wagner
• 2003/10/09 CI problem with no excitation option Shai Ronen
• 2003/10/08 Re: Itanium2/ DSYMV and DGEMV problem Ludger Palm
• 2003/10/08 Re: Opteron port Matt Hodges
• 2003/10/08 Freezing virtual orbitals Christian Sturm
• 2003/10/07 GA ERROR fehler? Scott Yockel
• 2003/10/07 RS2 problems Qadir K. Timerghazin
• 2003/10/07 Re: Opteron port James Fitzpatrick
• 2003/10/06 "too many records" error AKINAGA Yoshinobu
• 2003/10/03 Re: Printing reference weight in RS2 calculations rborrelli
• 2003/10/01 using LIBMOL file Patrick Jemmer
• 2003/09/30 cannot use ECP46MWB_AVTZ for Iodide Rodolfo Briones Jerez
• 2003/09/30 LMP2 geometry optimization? Rodolfo Briones Jerez
• 2003/09/30 How to do optimization in Td Boggavarapu, Kiran
• 2003/09/29 RHF Oribtals Order bug? Shai Ronen
• 2003/09/29 casscf/MRCI geometry optimization Ed Lee
• 2003/09/26 Conical Intersections Jim Kress
• 2003/09/26 Information from binary files 1 and 2 in ASCII format Miroslav Kohout
• 2003/09/25 Solved - Additional basis function Daniel Svozil
• 2003/09/25 Multiple copies of list postings MOLPRO
• 2003/09/25 Re: Additional basis function on the ghost atom Tatiana Korona
• 2003/09/25 Additional basis function on the ghost atom Daniel Svozil
• 2003/09/25 MCSCF geometry optimization Shai Ronen
• 2003/09/25 Geometry error problem Jingjing Zheng
• 2003/09/24 problem with alaska gradients rborrelli
• 2003/09/22 Re: unpacking molpro somewhere other than /root? Suzanne
• 2003/09/21 Multiple processes per node on a cluster MOLPRO
• 2003/09/19 itanium crash with large molpro jobs Ed Lee
• 2003/09/17 [no subject] Clima
• 2003/09/12 Spin-Orbit Bug? The Matt
• 2003/09/12 Re: TRYING TO READ BEYOND RECORD BOUNDARY Matt Hodges
• 2003/09/12 TRYING TO READ BEYOND RECORD BOUNDARY Fabio Mariotti
• 2003/09/11 Re: Parallel molprop_2002_6 from binaries does not work Nick Wilson
• 2003/09/11 Printing reference weight in RS2 calculations Valerie Vallet
• 2003/09/11 Re: Molpro on opteron Nick Wilson
• 2003/09/10 "Unreasonable Norm" problem with UCCSD. Shai Ronen
• 2003/09/10 Re: Molpro on opteron Alex Brown
• 2003/09/10 Re: Molpro on opteron Matt Hodges
• 2003/09/10 Molpro on opteron Wheeler, Dr M.D.
• 2003/09/09 Parallel molprop_2002_6 from binaries does not work MOLPRO
• 2003/09/09 unpacking molpro somewhere other than /root? Suzanne
• 2003/09/08 UCCSD(T) issue anthony . scott
• 2003/09/05 Re: problem generating output files Suzanne
• 2003/09/03 Freezing atoms in cartesian coordinates? Rodolfo Briones Jerez
• 2003/08/28 problem generating output files Suzanne
• 2003/08/25 File header error running Molpro on multiple cluster nodes Karen Haskell
• 2003/08/18 Re: molpro2002.6 ECP bug? Nick Wilson
• 2003/08/18 Re: molpro2002.6 ECP bug? Kirk Peterson
• 2003/08/18 Re: molpro2002.6 ECP bug? Kirk Peterson
• 2003/08/18 molpro2002.6 ECP bug? Jacek Klos
• 2003/08/15 spin-orbit eigenvectors Michael Deskevich
• 2003/08/14 convergence problem Iryna
• 2003/08/14 turning off symmetry Qadir K. Timerghazin
• 2003/08/14 Itanium2/ DSYMV and DGEMV problem Jacek Klos
• 2003/08/14 Re: Failure in dsyev - Itanium with MKL libs James A.J. Fitzpatrick
• 2003/08/14 Re:Itanium2/ DSYMV and DGEMV problem Jacek Klos
• 2003/08/14 Re: Itanium2/ DSYMV and DGEMV problem Matt Hodges
• 2003/08/14 Re: turning off symmetry Nick Wilson
• 2003/08/14 Re: Failure in dsyev - Itanium with MKL libs James A.J. Fitzpatrick
• 2003/08/14 parser object Itanium Jacek Klos
• 2003/08/14 Re: Molpro version James A.J. Fitzpatrick
• 2003/08/10 Re: parser object Itanium Matt Hodges
• 2003/08/08 Installation problems with RH9.0/PGF90 5.0 Alex Brown
• 2003/08/08 Re: parser object Itanium Matt Hodges
• 2003/08/07 Re: Itanium2/ DSYMV and DGEMV problem Matt Hodges
• 2003/08/07 Re: Itanium2/ DSYMV and DGEMV problem Matt Hodges
• 2003/08/07 Re: Itanium2/ DSYMV and DGEMV problem Jacek Klos
• 2003/08/06 Re: Failure in dsyev - Itanium with MKL libs Matt Hodges
• 2003/08/05 Re: parser object Itanium Jacek Klos
• 2003/08/02 Re: Failure in dsyev - Itanium2 MKL6 James A.J. Fitzpatrick
• 2003/08/01 Re: Addendum was Re: now problems RUNNING molpro2002.6: ADDRESSERROR crashes Garold Murdachaew
• 2003/08/01 now problems RUNNING molpro2002.6: ADDRESS ERROR crashes Garold Murdachaew
• 2003/08/01 Itanium and Molpro Jacek Klos
• 2003/08/01 Re: Itanium 2 and testjob failure James A.J. Fitzpatrick
• 2003/07/31 RE: Molpro 2002 with Itanium64 system James A.J. Fitzpatrick
• 2003/07/31 Re: Molpro 2002 with Itanium64 system James A.J. Fitzpatrick
• 2003/07/31 Re: problems compiling molpro2002.6 with ifc and mkl on linux xeon Nick Wilson
• 2003/07/31 Singlet/Triplet crossing calculation Takao Kobayashi
• 2003/07/30 problems compiling molpro2002.6 with ifc and mkl on linux xeon Garold Murdachaew
• 2003/07/26 Re: Dependency problem installing molpro-mpp-2002_6-10.p4.rpm Nick Wilson
• 2003/07/26 running on ramdisk? Richard Christie
• 2003/07/25 Dependency problem installing molpro-mpp-2002_6-10.p4.rpm Jim Kress
• 2003/07/25 re: libc.so.6(GLIBC_2.3) is needed by molpro-2002.6-10 Jim Kress
• 2003/07/24 Re: 2002.6 problem with HCS radical Nick Wilson
• 2003/07/22 Molpro and Mac OS X problems Elena Jakubikova
• 2003/07/20 BMAT error in CX search Chris Evenhuis
• 2003/07/17 Re: Sig figs Timothy John Giese
• 2003/07/17 Sig figs Nathan DeYonker
• 2003/07/16 Re: Building a cluster to run Molpro Kirk Peterson
• 2003/07/16 Building a cluster to run Molpro Wheeler, Dr M.D.
• 2003/07/08 not enough space for scratch file? zsu
• 2003/07/03 Re: Is 'gamma' reserved internal variable? Matt Hodges
• 2003/07/02 Too Many Active Orbitals? Peter Knowles
• 2003/07/02 Re: Too Many Active Orbitals? Nick Wilson
• 2003/07/02 Too Many Active Orbitals? The Matt
• 2003/07/02 Too Many Active Orbitals? The Matt
• 2003/07/01 Re: Is 'gamma' reserved internal variable? Omololu
• 2003/07/01 Is 'gamma' reserved internal variable? Jacek Klos
• 2003/06/30 RedHat 9 and SuSE 8.2 binary rpms Nick Wilson
• 2003/06/30 RE: Can molpro write out normalized orbital coefficients? Peter Knowles
• 2003/06/28 Can molpro write out normalized orbital coefficients? Creon Levit
• 2003/06/26 Re: Parallel Molpro won't run on >1 node! The Matt
• 2003/06/25 nshell problem Peter Knowles
• 2003/06/24 Parallel Molpro won't run on >1 node! The Matt
• 2003/06/24 problems with Xe-N2 calculations Peter Knowles
• 2003/06/24 problems with Xe calculations Peter Knowles
• 2003/06/20 problems with Xe-N2 calculations qwen
• 2003/06/20 problems with Xe calculations qwen
• 2003/06/20 problems with Xe calculations qwen
• 2003/06/20 problems with Xe calculations qwen
• 2003/06/18 RE: alpha: 4 jobs and crawling? Peter Knowles
• 2003/06/18 Re: alpha: 4 jobs and crawling? Pawel Dziekonski
• 2003/06/18 Re: question on reading ASCII orbitals for casscf calculation Seth Olsen
• 2003/06/12 Re: Opteron 64 bit processor compatibility Kirk Peterson
• 2003/06/12 Re: Opteron 64 bit processor compatibility The Matt
• 2003/06/12 Re: Opteron 64 bit processor compatibility Nick Wilson
• 2003/06/11 Opteron 64 bit processor compatibility Mike Salazar
• 2003/06/10 nshell problem am
• 2003/06/10 RE: Bug? Peter Knowles
• 2003/06/09 Bug? Omololu
• 2003/06/06 nstati error Mike Salazar
• 2003/06/06 Error(s) in finite-field calculations Omololu
• 2003/06/05 Re: problem with Douglas-Kroll calculations Jan M.L.
• 2003/06/05 Re: problem with Douglas-Kroll calculations Pawel Dziekonski
• 2003/06/05 Re: ions Scott Yockel
• 2003/06/04 ions Iryna
• 2003/06/04 Re: FOLLOW-UP Re: weird problem with MOLPRO2002.6mpp and Red Hat 8.0 Matt Hodges
• 2003/06/04 Re: FOLLOW-UP Re: weird problem with MOLPRO2002.6mpp and Red Hat 8.0 Pawel Dziekonski
• 2003/06/04 Re: FOLLOW-UP Re: weird problem with MOLPRO2002.6mpp and Red Hat 8.0 Rodolfo Briones Jerez
• 2003/06/04 Re: alpha: 4 jobs and crawling? Pawel Dziekonski
• 2003/06/04 Re: alpha: 4 jobs and crawling? Pawel Dziekonski
• 2003/06/03 Re: alpha: 4 jobs and crawling? Thomas Weber
• 2003/06/03 problem with Douglas-Kroll calculations Pawel Dziekonski
• 2003/06/03 alpha: 4 jobs and crawling? Pawel Dziekonski
• 2003/05/30 Re: MRCI problem Timothy John Giese
• 2003/05/30 Re: BSSE calculations Timothy John Giese
• 2002/11/19 B3LYP Ines Despotovic
• 2002/11/19 RASSCF and number orbitals in AS sterzel
• 2002/11/19 signal 11 on geometry optimization Sigismondo Boschi
• 2002/11/18 Re: problem with single-point calculations Peter Knowles
• 2002/11/18 Re: ccsd(t) single point fials after magic iteration number 6 Peter Knowles
• 2002/11/18 ccsd(t) single point fials after magic iteration number 6 Ilja Khavrutskii
• 2002/11/18 problem with single-point calculations Aleksey Kuznetsov
• 2002/11/14 Re: link problem with 2002 mpp myrinet James A.J. Fitzpatrick
• 2002/11/12 PES of H2-H2 middhap
• 2002/11/07 ccsd(t) memory dependence Harding, Lawrence B.
• 2002/11/07 Re: Re: question on reading ASCII orbitals for casscf calculation Ilja Khavrutskii
• 2002/11/05 Coulson Energies Christa Dorma
• 2002/11/05 configure problem Aristotle Papakondylis
• 2002/11/04 Error after increasing mxrec LEININGER Thierry
• 2002/11/01 TRANH problem (bug?) Ronen Shai
• 2002/10/28 Second-Order CI Possible? The Matt
• 2002/10/28 viewing MOs written to molden-formatted file Olga Dmitrenko
• 2002/10/26 Re: BSSE uccatvm
• 2002/10/25 BSSE Prankul Middha
• 2002/10/17 Molpro: conical intersection search Matthew E. Cremeens
• 2002/10/16 Re: Molpro: reordering orbitals? Seth Olsen
• 2002/10/16 Molpro: reordering orbitals? Matthew E. Cremeens
• 2002/10/15 Bug in property program Andreas Hesselmann
• 2002/10/13 Open-shell SCF calculation with transition metals Nathan DeYonker
• 2002/10/10 RE: Error reading Akyl Tulegenov
• 2002/10/10 Problem with setting geometry using Z-matrix Evgeniy Gromov
• 2002/10/10 Error reading Akyl Tulegenov
• 2002/10/01 Building Molpro for Alpha Linux Peter Knowles
• 2002/10/01 Re: Building Molpro for Alpha Linux David Smith
• 2002/09/27 Building Molpro for Alpha Linux Peter Knowles
• 2002/09/27 Re: Building Molpro for Alpha Linux David Smith
• 2002/09/27 Re: Building Molpro for Alpha Linux Nick Wilson
• 2002/09/24 Re: linear dependent basis Elena Jakubikova
• 2002/09/24 linear dependent basis Peter Knowles
• 2002/09/24 Re: linear dependent basis Elena Jakubikova
• 2002/09/23 Problems with mpp Peter Knowles
• 2002/09/23 Problems with mpp Raffaele Borrelli

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