molpro-user

[molpro-user] Can Molpro print test to a specified external file?

Thu, 25 Nov 2004 01:05:58 GMT

2004/11/25 -- Dr Seth OLSEN

Re: [molpro-user] Parallel Molpro sometimes not working on Opteron

Thu, 25 Nov 2004 00:07:26 GMT

2004/11/25 -- Reuti

[molpro-user]

Wed, 24 Nov 2004 22:03:42 GMT

2004/11/24 -- Vadim V. Kislov

Re: [molpro-user] Building molpro2002.6 parallel executable. Need help!

Wed, 24 Nov 2004 19:47:12 GMT

2004/11/24 -- Matt Thompson

Re: [molpro-user] Building molpro2002.6 parallel executable. Need help!

Wed, 24 Nov 2004 19:36:05 GMT

2004/11/24 -- Reuti

[molpro-user] Building molpro2002.6 parallel executable. Need help!

Wed, 24 Nov 2004 18:49:51 GMT

2004/11/24 -- Vadim V. Kislov

[molpro-user] Restarting Geometry Optimizations

Wed, 24 Nov 2004 08:22:09 GMT

2004/11/24 -- Dr Seth OLSEN

Re: [molpro-user] test job hangs on FC2 Xeon Node

Tue, 23 Nov 2004 16:56:06 GMT

2004/11/23 -- Nick Wilson

[molpro-user] test job hangs on FC2 Xeon Node

Tue, 23 Nov 2004 06:20:38 GMT

2004/11/23 -- Dr Seth OLSEN

[molpro-user] problems with running test set

Mon, 22 Nov 2004 05:22:50 GMT

2004/11/22 -- Dr Seth OLSEN

Re: [molpro-user] changing compilers to build MolPro

Fri, 19 Nov 2004 10:19:10 GMT

2004/11/19 -- Stephan Schenk

[molpro-user] changing compilers to build MolPro

Fri, 19 Nov 2004 06:36:01 GMT

2004/11/19 -- Dr Seth OLSEN

[molpro-user] Parallel calculation of SA-MCSCF gradient

Fri, 19 Nov 2004 02:04:05 GMT

2004/11/19 -- Takao Kobayashi

[molpro-user] more on h2o_select test

Thu, 18 Nov 2004 06:23:44 GMT

2004/11/18 -- Dr Seth OLSEN

[molpro-user] Node hanging on h2o_select test job continued

Thu, 18 Nov 2004 05:59:50 GMT

2004/11/18 -- Dr Seth OLSEN

[molpro-user] DDR in Geometry Loop

Wed, 17 Nov 2004 22:31:14 GMT

2004/11/17 -- Matt Thompson

[molpro-user] Sign of Non-Adiabatic Coupling Matrix Elements (NACME)

Tue, 16 Nov 2004 16:59:43 GMT

2004/11/16 -- T J Dhilip Kumar

Re: [molpro-user] Test error on AIX 5.2L for parallel runs

Tue, 16 Nov 2004 12:14:10 GMT

2004/11/16 -- Reuti

Re: [molpro-user] Test error on AIX 5.2L for parallel runs

Tue, 16 Nov 2004 11:07:57 GMT

2004/11/16 -- Sigismondo Boschi

Re: [molpro-user] Problem with ZnCl2

Mon, 15 Nov 2004 16:28:43 GMT

2004/11/15 -- Muller, Richard

Re: [molpro-user] Problem with ZnCl2

Mon, 15 Nov 2004 09:50:46 GMT

2004/11/15 -- H. -J. Werner

[molpro-user] Problem with ZnCl2

Sun, 14 Nov 2004 20:00:17 GMT

2004/11/14 -- Muller, Richard

[molpro-user] Test error on AIX 5.2L for parallel runs

Sat, 13 Nov 2004 21:41:48 GMT

2004/11/13 -- Reuti

Re: [molpro-user] Make error on AIX 5.2L

Sat, 13 Nov 2004 16:05:07 GMT

2004/11/13 -- Reuti

Re: [molpro-user] Make error on AIX 5.2L

Sat, 13 Nov 2004 15:35:54 GMT

2004/11/13 -- Nick Wilson

[molpro-user] Parallel Molpro sometimes not working on Opteron

Sat, 13 Nov 2004 14:44:23 GMT

2004/11/13 -- Reuti

[molpro-user] Make error on AIX 5.2L

Sat, 13 Nov 2004 13:49:15 GMT

2004/11/13 -- Reuti

[molpro-user] Test job h2o_select hanging dual-Xeon Fedora2 node

Fri, 12 Nov 2004 01:55:37 GMT

2004/11/12 -- Dr Seth OLSEN

(fwd) [molpro-user] MCSCF orbital energies?

Thu, 11 Nov 2004 17:11:38 GMT

2004/11/11 -- H. -J. Werner

[molpro-user] MCSCF orbital energies?

Thu, 11 Nov 2004 16:47:59 GMT

2004/11/11 -- Nathan DeYonker

Re: [molpro-user] UCCSD(T): MOLPRO vs. Gaussian

Thu, 11 Nov 2004 16:16:33 GMT

2004/11/11 -- H. -J. Werner

[molpro-user] UCCSD(T): MOLPRO vs. Gaussian

Thu, 11 Nov 2004 15:30:24 GMT

2004/11/11 -- Jan M.L.

[molpro-user] HF/6-31G(d) energy is higher than GAUSSIAN03 energy

Thu, 11 Nov 2004 01:12:11 GMT

2004/11/11 -- KOTA DAIGOKU

Re: [molpro-user] problem during 'make' on p4

Wed, 10 Nov 2004 10:07:07 GMT

2004/11/10 -- Stephan Schenk

[molpro-user] problem during 'make' on p4

Wed, 10 Nov 2004 06:45:31 GMT

2004/11/10 -- Dr Seth Carlton OLSEN

[molpro-user] Reaction path following with approximate or no hessians

Wed, 10 Nov 2004 06:45:30 GMT

2004/11/10 -- Dr Seth Carlton OLSEN

RE: [molpro-user] frequencies at the uccsd level

Wed, 10 Nov 2004 01:01:15 GMT

2004/11/10 -- Li, Jun

[molpro-user] frequencies at the uccsd level

Wed, 10 Nov 2004 00:47:02 GMT

2004/11/10 -- Kadir Diri

Re: [molpro-user] ECP basis set input for SO calculation

Tue, 09 Nov 2004 17:56:19 GMT

2004/11/09 -- Kirk Peterson

[molpro-user] ECP basis set input for SO calculation

Tue, 09 Nov 2004 17:33:46 GMT

2004/11/09 -- Peng Zou

[molpro-user] representation of d/f functions

Mon, 01 Nov 2004 07:59:38 GMT

2004/11/01 -- Chris Evenhuis

[molpro-user] Re: trouble configuring molpr2002.6 on dual itanium with HPUX

Wed, 27 Oct 2004 18:17:43 GMT

2004/10/27 -- Garold Murdachaew

[molpro-user] trouble configuring molpr2002.6 on dual itanium with HPUX

Wed, 27 Oct 2004 18:15:04 GMT

2004/10/27 -- Garold Murdachaew

Re: [molpro-user] 64-bit test jobs fail

Tue, 26 Oct 2004 11:42:48 GMT

2004/10/26 -- Nick Wilson

[molpro-user] 64-bit test jobs fail

Tue, 26 Oct 2004 11:04:03 GMT

2004/10/26 -- Wheeler, Dr M.D.

[molpro-user] mxshel problem

Tue, 26 Oct 2004 10:57:16 GMT

2004/10/26 -- Aristotle Papakondylis

Re: [Fwd: [molpro-user] configure failure]

Mon, 25 Oct 2004 14:22:01 GMT

2004/10/25 -- Nick Wilson

[molpro-user] configure failure

Mon, 25 Oct 2004 11:55:06 GMT

2004/10/25 -- Wheeler, Dr M.D.

Re: [molpro-user] symmetric vibrational displacement coordinates

Sun, 24 Oct 2004 19:30:02 GMT

2004/10/24 -- H. -J. Werner

[molpro-user] symmetric vibrational displacement coordinates

Sun, 24 Oct 2004 08:03:33 GMT

2004/10/24 -- Dima Khoroshun

[molpro-user] symmetry

Sun, 24 Oct 2004 05:41:12 GMT

2004/10/24 -- Dima Khoroshun

[molpro-user] Spin-orbit coupling calculations output

Fri, 22 Oct 2004 19:00:00 GMT

2004/10/22 -- Tao-Nhan Nguyen

Re: [molpro-user] Itanium machine

Mon, 18 Oct 2004 15:24:44 GMT

2004/10/18 -- Nick Wilson

[molpro-user] Direct UMP2 problem

Mon, 18 Oct 2004 15:20:56 GMT

2004/10/18 -- Richard Wheatley

[molpro-user] Itanium machine

Mon, 18 Oct 2004 13:44:00 GMT

2004/10/18 -- S. V. K. Kumar

Re: [molpro-user] TCGMSG or MPI

Fri, 15 Oct 2004 09:24:44 GMT

2004/10/15 -- Nick Wilson

[molpro-user] TCGMSG or MPI

Thu, 14 Oct 2004 16:38:11 GMT

2004/10/14 -- Wheeler, Dr M.D.

[molpro-user] MRCI problem

Tue, 05 Oct 2004 09:34:37 GMT

2004/10/05 -- David Wilson

[molpro-user] Can MolPro do these?

Fri, 01 Oct 2004 09:41:46 GMT

2004/10/01 -- Hu, Qing Miao

[molpro-user] Molpro and Rocks

Thu, 30 Sep 2004 15:41:55 GMT

2004/09/30 -- Wheeler, Dr M.D.

[molpro-user] Problem with t2 Norm in MP2 calculations

Tue, 28 Sep 2004 06:58:42 GMT

2004/09/28 -- Christof Woell

Re: [molpro-user] linear dependence in basis

Tue, 21 Sep 2004 17:58:08 GMT

2004/09/21 -- Kirk Peterson

[molpro-user] linear dependence in basis

Tue, 21 Sep 2004 16:30:59 GMT

2004/09/21 -- John S. Sears

Re: [molpro-user] Shared memory problem using RPMs

Thu, 16 Sep 2004 19:26:39 GMT

2004/09/16 -- Nick Wilson

Re: [molpro-user] Cartesian or Polar Functions [?]

Thu, 16 Sep 2004 06:50:24 GMT

2004/09/16 -- Stephan Schenk

[molpro-user] Shared memory problem using RPMs

Thu, 16 Sep 2004 05:46:40 GMT

2004/09/16 -- Scott Yockel

[molpro-user] Cartesian or Polar Functions [?]

Wed, 15 Sep 2004 16:47:35 GMT

2004/09/15 -- Patrick Jemmer

[molpro-user] frequencies for SA-CASSCF

Sat, 11 Sep 2004 00:22:32 GMT

2004/09/11 -- Evgeniy Gromov

[molpro-user] oscillator strength

Fri, 10 Sep 2004 22:01:04 GMT

2004/09/10 -- malkhasi

[molpro-user] CASSCF - maximum iteration problem

Mon, 06 Sep 2004 17:19:54 GMT

2004/09/06 -- Tao-Nhan Nguyen

[molpro-user] AO integral file

Mon, 06 Sep 2004 10:37:30 GMT

2004/09/06 -- Loriano Storchi

Re: [molpro-user] parallel molpro behavior

Thu, 02 Sep 2004 14:55:40 GMT

2004/09/02 -- Nick Wilson

[molpro-user] parallel molpro behavior

Tue, 31 Aug 2004 11:16:02 GMT

2004/08/31 -- Sigismondo Boschi

[molpro-user] state-averaged hessian

Sun, 29 Aug 2004 11:32:43 GMT

2004/08/29 -- Antara Dutta

Re: [molpro-user] question

Fri, 27 Aug 2004 17:29:45 GMT

2004/08/27 -- Kirk Peterson

[molpro-user] question

Fri, 27 Aug 2004 17:24:58 GMT

2004/08/27 -- malkhasi

[molpro-user] about casscf

Fri, 27 Aug 2004 13:30:19 GMT

2004/08/27 -- Wang Mingwei

[molpro-user] information

Thu, 26 Aug 2004 19:15:14 GMT

2004/08/26 -- Balboa, Alex Dr. RDECOM

[molpro-user] FREEZE does not delete some external orbitals?

Tue, 17 Aug 2004 16:35:49 GMT

2004/08/17 -- Wei Haiyan

[molpro-user] the error of CASPT2 calculation?

Tue, 17 Aug 2004 03:44:23 GMT

2004/08/17 -- Wei Haiyan

[molpro-user] GETMEM ERROR

Mon, 16 Aug 2004 18:36:33 GMT

2004/08/16 -- John S. Sears

Re: [molpro-user] multi: direct vs. no direct

Thu, 12 Aug 2004 15:32:04 GMT

2004/08/12 -- H. -J. Werner

[molpro-user] multi: direct vs. no direct

Thu, 12 Aug 2004 10:45:03 GMT

2004/08/12 -- Fabio Mariotti

Re: [molpro-user] Molpro not clearing memory

Thu, 12 Aug 2004 06:34:51 GMT

2004/08/12 -- Fabio Mariotti

RE: [molpro-user] Molpro not clearing memory

Tue, 10 Aug 2004 17:52:25 GMT

2004/08/10 -- Jesse Kadosh

Re: [molpro-user] Molpro not clearing memory

Tue, 10 Aug 2004 17:04:20 GMT

2004/08/10 -- Charles Edwin Webster

[molpro-user] Molpro not clearing memory

Tue, 10 Aug 2004 16:47:18 GMT

2004/08/10 -- Jesse Kadosh

Re: [molpro-user] Printing of Orbital Coefficients

Tue, 10 Aug 2004 16:18:33 GMT

2004/08/10 -- Kirk Peterson

Re: [molpro-user] Printing of Orbital Coefficients

Tue, 10 Aug 2004 11:27:51 GMT

2004/08/10 -- Fabio Mariotti

[molpro-user] Printing of Orbital Coefficients

Tue, 10 Aug 2004 10:35:52 GMT

2004/08/10 -- Evans, Dr C.J.

[molpro-user] Wave function I/O

Thu, 05 Aug 2004 09:49:18 GMT

2004/08/05 -- Chris Evenhuis

RE: [molpro-user] increasing maxit

Wed, 04 Aug 2004 16:24:54 GMT

2004/08/04 -- Li, Jun

[molpro-user] increasing maxit

Wed, 04 Aug 2004 16:15:11 GMT

2004/08/04 -- Scott Yockel

[molpro-user] spherical basis function

Wed, 04 Aug 2004 07:55:29 GMT

2004/08/04 -- Takao Kobayashi

Re: [molpro-user] CCSD convergence criteria & restart

Tue, 03 Aug 2004 13:30:17 GMT

2004/08/03 -- Matt Hodges

[molpro-user] Si(3P) ccsd(t)

Mon, 02 Aug 2004 15:31:43 GMT

2004/08/02 -- Arfon Smith

[molpro-user] CCSD convergence criteria & restart

Sun, 01 Aug 2004 22:16:16 GMT

2004/08/01 -- Daniel Svozil

(fwd) [molpro-user] pec calculation

Sun, 01 Aug 2004 20:38:04 GMT

2004/08/01 -- H. -J. Werner

[molpro-user] pec calculation

Sun, 01 Aug 2004 04:22:05 GMT

2004/08/01 -- Wang Mingwei

[molpro-user] Orthonormal orbitals and CI

Wed, 28 Jul 2004 18:50:44 GMT

2004/07/28 -- Yann Tambouret