IO_ERROR_READ of MECP calculation - Dongwen Zhang 08:02:44 12/25/12 (0) diagonalization of SO complex hamiltonian - little hu 08:30:25 12/20/12 (0) Molcas 76 build on Scientific Linux 6 - Colin Bannister 16:59:23 12/18/12 (0) Frequence calculation with MCKINLEY - Dongwen Zhang 13:54:26 11/14/12 (0) Error in SCF: Orthogonality violated (occurs when using CD and "aug" basis set) - Evgeniy 17:04:52 11/02/12 (2) Re: Error in SCF: Orthogonality violated (occurs when using CD and "aug" basis set) - Evgeniy 16:09:09 11/08/12 (1) Re: Error in SCF: Orthogonality violated (occurs when using CD and "aug" basis set) - Victor Vysotskiy 23:38:40 11/11/12 (0) Slow RASPT2 convergence on CASPT2 energies - Andy Kerridge 16:09:30 10/29/12 (0) Some confusion - Dongwen Zhang 11:41:34 10/22/12 (0) JOBIPH - Dongwen Zhang 14:10:06 10/21/12 (2) Re: JOBIPH - Roland Lindh 17:36:06 10/29/12 (0) Re: JOBIPH - Roland Lindh 16:27:13 10/29/12 (0) How to obtain a plausible Spin-orbit coupling constant - Dongwen Zhang 11:50:30 10/10/12 (0) dcopy bug in MKL/ACML on opteron machines - Steven Vancoillie 11:28:28 10/03/12 (1) Re: dcopy bug in MKL/ACML on opteron machines - Dongwen Zhang 11:42:21 10/10/12 (0) How to plot a smooth potential energy curves - Dongwen Zhang 16:26:46 9/29/12 (0) CASPT2 energy calculation result is different from Molcas62 and Molcas74 - Dongwen Zhang 14:59:58 9/24/12 (1) Re: CASPT2 energy calculation result is different from Molcas62 and Molcas74 - Ignacio Fdez. Galvan 16:48:26 9/24/12 (0) Parallel Installation of Molcas 7.8 - Dongwen Zhang 14:51:44 9/17/12 (2) Re: Parallel Installation of Molcas 7.8 - Steven 15:55:11 9/17/12 (1) Re: Parallel Installation of Molcas 7.8 - Dongwen Zhang 15:28:06 9/18/12 (0) CI coefficients - Joaquim Jornet Somoza 18:04:27 9/11/12 (1) Re: CI coefficients - Steven 09:18:30 9/19/12 (0) Problem with CCSD in version 7.8 - Shachar Klaiman 15:58:24 9/06/12 (1) Re: Problem with CCSD in version 7.8 - Michal Pitonak 20:54:35 10/29/12 (0) Variational Deinsity Matrix - Shachar Klaiman 07:42:27 8/28/12 (0) Supersymmetry and TypeIndex - Leon Freitag 14:15:34 8/23/12 (5) Re: Supersymmetry and TypeIndex - Per-Ake.Malmqvist 17:44:45 9/03/12 (0) Re: Supersymmetry and TypeIndex - Per-Ake.Malmqvist 17:37:45 9/03/12 (0) Re: Supersymmetry and TypeIndex - Valera 15:33:42 8/23/12 (2) Re: Supersymmetry and TypeIndex - Leon Freitag 15:48:04 8/23/12 (1) Re: Supersymmetry and TypeIndex - Leon Freitag 15:01:52 11/28/12 (0) Potential energy curves calculation - Dongwen Zhang 05:07:23 8/23/12 (0) Parallel installation of Molcas76 - Dongwen Zhang 11:54:20 8/18/12 (4) Re: Parallel installation of Molcas76 - Valera 19:20:59 8/18/12 (3) Re: Parallel installation of Molcas76 - Dongwen Zhang 16:29:49 8/19/12 (1) Re: Parallel installation of Molcas76 - Valera 14:38:12 8/20/12 (0) CASSCF PCM excited state optimization - Brian Solis 21:58:33 8/17/12 (2) Re: CASSCF PCM excited state optimization - Steven 09:25:49 9/19/12 (1) Re: CASSCF PCM excited state optimization - Brian Solis 21:30:16 10/02/12 (0) Jobold not found - Dongwen Zhang 09:43:12 8/16/12 (1) Re: Jobold not found - Dongwen Zhang 11:57:22 8/18/12 (0) No convergence for perturbation no: 1. Increase Iter. - michael palmer 16:02:37 8/13/12 (1) Re: No convergence for perturbation no: 1. Increase Iter. - Ignacio Fdez. Galván 13:50:46 9/04/12 (0) Problems with installation of the parallel version - Evgeniy 14:56:46 8/07/12 (0) guessorbs - mark 21:52:23 6/09/12 (0) num. frequencies at CCSD(T) - Ivan Cernusak 13:54:31 4/16/12 (0) molcas parallel linux64 compilation - Nuno A. G. Bandeira 14:08:52 4/11/12 (4) Re: molcas parallel linux64 compilation - Valera Veryazov 20:06:25 4/11/12 (1) Re: molcas parallel linux64 compilation - Nuno A. G. Bandeira 21:44:49 4/12/12 (0) Re: molcas parallel linux64 compilation - Nuno A. G. Bandeira 14:30:55 4/11/12 (0) Re: molcas parallel linux64 compilation - Nuno A. G. Bandeira 14:12:25 4/11/12 (0) RASSI problem - Eliseo Ruiz 09:35:19 4/06/12 (1) Re: RASSI problem - Steven 09:30:03 9/19/12 (0) How define a ghost atom in Z-matrix - Lukas F. Pasteka 13:54:18 4/02/12 (1) Re: How define a ghost atom in Z-matrix - Valera Veryazov 14:25:06 4/13/12 (0) Patching doesn't work :( - Evgeniy 15:50:29 3/28/12 (3) Re: Patching doesn't work :( - Victor Vysotskiy 16:29:59 3/28/12 (2) Re: Patching doesn't work :( - Evgeniy 11:33:05 3/29/12 (1) Re: Patching doesn't work :( - Valera 11:39:50 3/29/12 (0) State-averaged CASSCF for OH - Lorenzo Lodi 16:33:52 3/23/12 (1) Re: State-averaged CASSCF for OH - Ivan Cernusak 14:03:36 4/16/12 (0) run RASSI for doublet of Dysprosium? - Mach 06:35:39 2/24/12 (0) 'Rasscf and CI energies differ' - Julien Lejeune 14:01:08 2/02/12 (0) QM/MM calculations with Tinker - Evgeniy 16:24:07 12/20/11 (5) Re: QM/MM calculations with Tinker - Nicolas Ferré 21:51:38 1/01/12 (4) Re: QM/MM calculations with Tinker - Evgeniy 19:09:14 1/02/12 (3) Re: QM/MM calculations with Tinker - Nicolas Ferré 13:16:36 1/03/12 (2) Re: QM/MM calculations with Tinker - Evgeniy 14:24:56 1/09/12 (1) Re: QM/MM calculations with Tinker - Nicolas Ferré 17:10:22 1/12/12 (0) Multistate and Pt2Orb files - Ignacio Fernández Galván 10:20:00 10/21/11 (0) Open MPI Issue - Brian Solis 15:54:58 10/13/11 (0) Calculation of dipole moments - Andy Kerridge 18:49:43 9/29/11 (1) Re: Calculation of dipole moments - Steven 09:32:43 9/19/12 (0) Mulliken charges from PM-CASCI wave function? - Lluís Blancafort 10:51:26 9/13/11 (2) Re: Mulliken charges from PM-CASCI wave function? - Nicolas Ferre' 13:09:30 9/20/11 (1) Re: Mulliken charges from PM-CASCI wave function? - Ignacio Fernández Galván 10:59:47 10/24/11 (0) Please give much more examples - ztty 03:50:10 9/05/11 (0) How to use ANGM - ztty 04:43:07 9/04/11 (0) Parallelization of numerical Hessian calculation - Artur Nenov 19:02:44 8/05/11 (0) EXPBAS desymmetryzation - Lukas F. Pasteka 11:57:08 7/26/11 (0) technical questions about Douglas-Kroll calculation - Wenli Zou 00:41:02 7/08/11 (0) error prevents reusing two-e integ. files for rasscf? - Dalal Kanan 15:54:16 7/01/11 (0) Higher multipole electric and magnetic transition! - geetha 06:27:38 6/30/11 (0) PCM with CASSCF/CASPT2 - Ignacio Fdez. Galván 11:01:40 6/09/11 (1) Re: PCM with CASSCF/CASPT2 - Patrick Kölle 11:46:33 2/17/12 (0) Parallelized modules - Pawel Dziekonski 19:31:00 6/06/11 (1) Re: Parallelized modules - Steven Vancoillie 16:48:52 6/08/11 (0) CASSCF analytical frequency - Marco Marazzi 11:37:53 5/27/11 (0) Molcas 7.6 GV on cygwin - Samuel Genheden 15:31:09 5/12/11 (0) parallel execution numerical gradients - Coen de Graaf 10:04:44 5/12/11 (1) Re: parallel execution numerical gradients - Steven Vancoillie 14:17:26 5/26/11 (0) Using of AFRE keyword - Jose Luis Pascual 17:21:44 5/10/11 (4) AFRE/ cholesky localization - Jose Luis Pascual 11:53:37 6/16/11 (0) Re: Using of AFRE keyword - Coen de Graaf 14:46:41 5/12/11 (2) Re: Using of AFRE keyword - jose luis pascual 19:11:08 5/13/11 (1) Re: Using of AFRE keyword - Coen de Graaf 14:03:14 5/19/11 (0) spin density for CI - I. Ioffe 14:08:59 5/03/11 (2) Re: spin density for CI - Valera Veryazov 14:39:43 5/03/11 (1) Re: spin density for CI - I.Ioffe 15:24:32 5/03/11 (0) CASSCF bug? - Tanya 15:20:37 4/28/11 (1) Re: CASSCF bug? - Steven Vancoillie 16:54:44 5/05/11 (0) Troubles with calculation of MEP when using C1/C2-DIIS (bug?) - Evgeniy 10:11:15 4/18/11 (0) compiling molcas64 with intel_64 on AMD opteron - Irene Shim 12:24:13 4/07/11 (2) Re: compiling molcas64 with intel_64 on AMD opteron - Steven Vancoillie 16:58:30 5/05/11 (1) Re: compiling molcas64 with intel_64 on AMD opteron - Valera Veryazov 17:20:24 5/05/11 (0) compiling molcas64 with intel_64 on AMD opteron - Irene Shim 11:16:13 4/07/11 (0) alaska parallelization... - Joubert Doriol Loïc 14:10:23 3/11/11 (0) 1-center Cholesky decomposition - Marcin Andrzejak 12:37:04 3/05/11 (2) Re: 1-center Cholesky decomposition - Francesco Aquilante 20:07:58 3/07/11 (1) Re: 1-center Cholesky decomposition - Marcin Andrzejak 23:11:01 3/07/11 (0) Solution: How to compare 'atomic' densities in different parts of the molecule. - Valera Veryazov 16:19:05 2/18/11 (0) Basis set format - Joubert Doriol Loïc 13:05:03 2/11/11 (0) RASSCF Error: Proc_Inp failed unexpectedly. - Muhammed 15:06:10 2/08/11 (0) How to expand Basis - Joubert Doriol Loïc 18:39:30 2/07/11 (1) Re: How to expand Basis - Valera 18:51:02 2/07/11 (0) Gradient for point charges - Oscar 10:44:19 1/11/11 (1) Re: Gradient for point charges - Ignacio Fdez. Galván 19:00:55 1/25/11 (0) rasscf CIRO error - Eduard 12:50:09 11/10/10 (0) Avoid printing of properties - Ignacio Fdez. Galván 12:16:12 10/29/10 (0) writting rasscf.molden.13 - Mireia Segado 12:28:41 10/25/10 (0) Optimizing specific states - Ignacio Fdez. Galván 10:39:51 10/15/10 (1) Re: Optimizing specific states - Valera Veryazov 11:25:57 10/15/10 (0) Second moment of charge for the PM-CAS states - Marcin Andrzejak 12:21:54 10/11/10 (5) Warning!: Second moment of charge for the PM-CAS states - Marcin Andrzejak 16:03:08 10/12/10 (4) Re: Warning!: Second moment of charge for the PM-CAS states - Valera Veryazov 17:52:17 10/12/10 (3) Re: Warning!: Second moment of charge for the PM-CAS states - Marcin Andrzejak 10:07:30 10/14/10 (0) Re: Warning!: Second moment of charge for the PM-CAS states - Marcin Andrzejak 09:46:30 10/14/10 (1) Re: Warning!: Second moment of charge for the PM-CAS states - Valera Veryazov 11:29:41 10/15/10 (0) Multistate CASPT2 vs Density keyword - Marcin Andrzejak 12:04:33 10/07/10 (1) Re: Multistate CASPT2 vs Density keyword - Ignacio Fernández Galván 17:05:06 3/14/11 (0) compilation on MacOsX - Coen de Graaf 14:46:14 9/29/10 (3) Re: compilation on MacOsX - Valera Veryazov 14:52:44 9/29/10 (2) Re: compilation on MacOsX - Bernd Schimmelpfennig 14:25:38 10/11/10 (1) False alarm - Bernd Schimmelpfennig 15:14:03 10/11/10 (0) ALTER keyword - Chen 05:27:09 9/29/10 (2) Re: ALTER keyword - Oscar Rubio Pons 18:53:19 10/10/10 (1) Re: ALTER keyword - Rob Klooster 12:09:17 11/25/10 (0) SOC calculation - Selene 16:32:02 9/17/10 (0) Molcas output - Marco Marazzi 16:53:27 8/06/10 (1) Re: Molcas output - Valera Veryazov 13:38:39 8/27/10 (0) CASPT2 crash, rc=174? - Lukas F. Pasteka 13:40:17 8/02/10 (2) Re: CASPT2 crash, rc=174? - Per Ake Malmqvist 12:35:24 8/03/10 (1) Re: CASPT2 crash, rc=174? - Lukas F. Pasteka 15:59:39 8/03/10 (0) add an extra diffuse basis set - Jing Ding 04:55:17 6/23/10 (0) Missing orbitals in RASSCF output file - Julien Lejeune 15:34:13 6/16/10 (3) Re: Missing orbitals in RASSCF output file - Jose Luis Pascual 13:59:22 10/22/10 (0) Re: Missing orbitals in RASSCF output file - Valera Veryazov 16:47:58 6/16/10 (1) Re: Missing orbitals in RASSCF output file - Julien Lejeune 11:20:18 6/17/10 (0) Computing vibration frequencies while working in sub-symmetry - Julien Lejeune 16:45:57 6/15/10 (0) CASPT2: non-symmetrized off-diagonal elements of the effective Hamiltonian - Marcin Andrzejak 22:47:21 6/13/10 (2) Re: CASPT2: non-symmetrized off-diagonal elements of the effective Hamiltonian - Steven 10:54:39 8/09/10 (0) Re: CASPT2: non-symmetrized off-diagonal elements of the effective Hamiltonian - mark huntress 00:00:50 6/25/10 (0) plot of a radial functions for an atom - Grigory Shamov 08:51:19 6/04/10 (4) Re: plot of a radial functions for an atom - Steven Vancoillie 10:21:39 6/07/10 (3) Re: plot of a radial functions for an atom - Grigory Shamov 23:11:54 6/07/10 (2) Re: plot of a radial functions for an atom - Steven Vancoillie 11:32:42 6/15/10 (1) Re: plot of a radial functions for an atom - Coen de Graaf 14:44:31 7/08/10 (0) Vibrot program for non-integer omega values - Geetha 13:08:41 6/03/10 (0) how to get GA running on your cluster - Steven Vancoillie 10:26:26 6/02/10 (0) one-electron integral paralleled in SEWARD? - Chen Huang 00:13:47 6/02/10 (1) Re: one-electron integral paralleled in SEWARD? - Roland LIndh 10:11:48 6/02/10 (0) Split Integral file? - Jan Mitschker 11:53:53 5/27/10 (1) Re: Split Integral file? - Steven 14:56:05 6/03/10 (0) CASPT2 convergence - Nuno A. G. Bandeira 15:53:31 4/22/10 (1) Re: CASPT2 convergence - Steven Vancoillie 17:37:57 9/16/10 (0) nonadiabatic coupling - paul 10:17:13 4/19/10 (0) LoProp - Glen 21:00:18 4/06/10 (0) charge centre - Lukas F. Pasteka 00:51:18 4/03/10 (0) ESPF and XField - Ignacio 12:09:49 3/22/10 (2) Re: ESPF and XField - Nicolas Ferré 18:16:14 3/22/10 (1) Re: ESPF and XField - Ignacio 11:44:09 3/24/10 (0) Using external basis sets - Ignacio 10:35:10 3/17/10 (0) MCLR divergence problem with McKinley and Alaska module - Lukas F. Pasteka 12:59:24 2/16/10 (3) How to define Proccessor number in Molcas 7.6 - Saumik Sen 13:08:27 2/23/12 (0) Re: MCLR divergence problem with McKinley and Alaska module - Roland Lindh 08:47:41 2/17/10 (1) Re: MCLR divergence problem with McKinley and Alaska module - Lukas F. Pasteka 12:53:08 3/02/10 (0) Density Functionals, questions - Grigory Shamov 00:35:58 2/05/10 (2) Re: Density Functionals, questions - Roland Lindh 08:45:23 2/17/10 (1) Re: Density Functionals, questions - Grigory Shamov 21:37:00 2/18/10 (0) CHCC convergence - Grigory Shamov 16:41:59 2/04/10 (0) Lagrangian multipliers for CASSCF MEP - Marco Marazzi 19:13:53 2/01/10 (0) MRCI Virtual Orbital Limit - Jessy Dunlapp 17:16:18 1/29/10 (1) Re: MRCI Virtual Orbital Limit - Roland Lindh 12:08:27 2/02/10 (0) MOTRA too small buffer - Ivan Cernusak 18:37:20 1/22/10 (1) Re: MOTRA too small buffer - Per Ake Malmqvist 14:31:24 2/02/10 (0) different cartesian d-orbital factors - Wenli Zou 08:14:51 1/05/10 (1) Re: different cartesian d-orbital factors - Roland Lindh 00:18:37 1/25/10 (0) How to evaluate the one and two electrons integrals when the nucleus coordinates are changed but electron wavefunction are not changed? - lydia 21:57:24 12/18/09 (3) Re: How to evaluate the one and two electrons integrals when the nucleus coordinates are changed but electron wavefunction are not changed? - Roland Lindh 12:14:32 12/19/09 (2) Re: How to evaluate the one and two electrons integrals when the nucleus coordinates are changed but electron wavefunction are not changed? - lydia 17:21:50 12/21/09 (0) Re: How to evaluate the one and two electrons integrals when the nucleus coordinates are changed but electron wavefunction are not changed? - lydia 17:21:30 12/21/09 (0) rydberg basis with GENANO and CASSCF (DELETE and ALTER) - Claire Loison 13:14:13 12/10/09 (0) Optimization of minimum energy intersections (Ediff=0.000) - Evgeniy 09:01:49 12/08/09 (1) Re: Optimization of minimum energy intersections (Ediff=0.000) - Roland Lindh 12:03:36 2/02/10 (0) Cholesky - eduard 09:07:08 12/03/09 (0) Question - numerical gradient and AFRE - Jose Luis Pascual 11:13:18 12/02/09 (0) I/O retardations (problems) in seward - Evgeniy 13:43:01 11/27/09 (3) Re: I/O retardations (problems) in seward - Valera Veryazov 14:29:09 11/27/09 (2) Re: I/O retardations (problems) in seward - Evgeniy 17:46:09 11/27/09 (1) Re: I/O retardations (problems) in seward - Evgeniy 10:14:38 11/28/09 (0) SLAPAF usage problem - Gerrit-Jan Linker 14:12:47 11/25/09 (0) About the Keyword ALTE - Yong-Feng 02:56:20 11/23/09 (0) Cartesian Basis Set - Wenli Zou 21:35:28 11/22/09 (1) Re: Cartesian Basis Set - Roland Lindh 14:43:18 11/23/09 (0) forbidden words in MOLCAS input - Grigory Shamov 21:55:08 11/19/09 (1) Re: forbidden words in MOLCAS input - Valera Veryazov 22:26:24 11/19/09 (0) About natural bond order analysis - Hui Chen 12:33:15 11/15/09 (1) Re: About natural bond order analysis - Luca De Vico 13:30:44 11/20/09 (0) Is optimization of conical intersection possible??? - Evgeniy 11:29:53 11/11/09 (0) Spin scaled MP2; custom RI bases? - Grigory Shamov 01:11:38 11/02/09 (1) Re: Spin scaled MP2; custom RI bases? - Francesco Aquilante 14:50:23 11/04/09 (0) How to set up SCF orbitals as guess orbitals for RASSCF withing a loop - Evgeniy 11:48:59 10/15/09 (1) Re: How to set up SCF orbitals as guess orbitals for RASSCF withing a loop - Per-Olof Widmark 14:56:06 10/19/09 (0) Some questions on RICD (aCD) - Evgeniy 18:14:42 9/29/09 (1) Re: Some questions on RICD (aCD) - Valera Veryazov 19:16:28 9/29/09 (0) Can we install Molcas on the Snow Leopard? - Horald Raman 09:00:18 9/28/09 (6) Re: Can we install Molcas on the Snow Leopard? - Coen de Graaf 14:44:08 9/29/09 (1) Re: Can we install Molcas on the Snow Leopard? - Valera Veryazov 15:29:50 9/29/09 (0) Re: Can we install Molcas on the Snow Leopard? - Valera Veryazov 10:58:09 9/28/09 (3) Re: Can we install Molcas on the Snow Leopard? - Bernd Schimmelpfennig 12:11:58 9/30/09 (2) Re: Can we install Molcas on the Snow Leopard? - Bernd Schimmelpfennig 13:01:02 10/16/09 (1) Re: Can we install Molcas on the Snow Leopard? - Valera Veryazov 17:24:04 10/16/09 (0) How can import ONEINT and ORDINT - Rolf Andernach 13:30:54 9/23/09 (1) Re: How can import ONEINT and ORDINT - Valera Veryazov 11:01:42 9/28/09 (0) Transition Dipole - Boyke Schönborn 15:48:30 9/18/09 (0) Can molcas7.4 parallel jobs be launched with mpirun? - Evgeniy 11:43:09 9/08/09 (1) Re: Can molcas7.4 parallel jobs be launched with mpirun? - Valera Veryazov 11:05:51 9/28/09 (0) Semi-electrons - Geetha Gopakumar 04:27:11 8/28/09 (0) Bond Dissocation Energy Ghost Atom Definition - Victor Oyeyemi 02:13:53 8/27/09 (0) generating Rydberg basis - Qingyong Meng 11:28:35 8/26/09 (0) quantum chemistry - Qingyong Meng 11:25:49 8/26/09 (0) SA-CASSCF and PCM - Yong-Feng Wang 03:51:46 7/20/09 (0) Problem with RASSCF concergence in parallel run - Marcin Andrzejak 11:07:00 7/12/09 (0) Diabatic states - Christophe Gourlaouen 14:01:32 6/29/09 (0) Molcas parallel implentation. Some doubts - Javier 11:57:38 6/18/09 (1) Re: Molcas parallel implentation. Some doubts - Valera Veryazov 12:21:51 6/18/09 (0) Error message : "Problemo, IADR_SD_CONF_ORDER < 0" - Julien Lejeune 10:12:47 6/16/09 (1) Re: Error message : "Problemo, IADR_SD_CONF_ORDER < 0" - steven vancoillie 16:10:16 6/17/09 (0) About G1 to G3 Fock type with CD in CASPT2 - Hui Chen 20:56:56 6/15/09 (0) imposing symmetry in SCF - Dalal Kanan 15:25:29 6/15/09 (0) Limitation in GUGA? ISUM.GT.LIX error - Dalal Kanan 15:16:07 6/15/09 (0) Memory Deallocation problem - Dalal Kanan 21:06:31 6/11/09 (1) Re: Memory Deallocation problem - Valera Veryazov 21:18:43 6/11/09 (0) Thermodynamics with MCLR @ Expanded Temperatures - Victor Oyeyemi 19:45:25 6/08/09 (1) Re: Thermodynamics with MCLR @ Expanded Temperatures - Victor Oyeyemi 20:14:11 6/08/09 (0) Error message - Eduard 10:20:27 6/05/09 (0) Analytical CD gradient in Molcas 7.4? - Victor Oyeyemi 17:58:46 6/02/09 (3) Re: Analytical CD gradient in Molcas 7.4? - Francesco Aquilante 13:34:51 6/03/09 (2) Re: Analytical CD gradient in Molcas 7.4? - Roland Lindh 14:15:22 6/03/09 (1) Re: Analytical CD gradient in Molcas 7.4? - Victor 15:50:50 6/03/09 (0) Help me to solve the problem - Wang 07:57:51 5/30/09 (2) Re: Help me to solve the problem - Valera Veryazov 08:27:01 5/30/09 (1) Re: Help me to solve the problem - Wang 13:12:47 5/30/09 (0) Weird compilation problems with GA in MOLCAS 7.2 - Serguei Patchkovskii 23:18:04 5/29/09 (4) Re: Weird compilation problems with GA in MOLCAS 7.2 - Valera Veryazov 08:20:17 5/30/09 (3) Re: Weird compilation problems with GA in MOLCAS 7.2 - Serguei Patchkovskii 23:00:01 6/01/09 (2) Re: Weird compilation problems with GA in MOLCAS 7.2 - Valera Veryazov 23:53:35 6/01/09 (1) Re: Weird compilation problems with GA in MOLCAS 7.2 - Serguei Patchkovskii 00:14:58 6/02/09 (0) Molcas 7.2 Parallel: "Can't creat dir" from para_mkdir.c - Victor Oyeyemi 23:31:10 5/26/09 (1) Re: Molcas 7.2 Parallel: "Can't creat dir" from para_mkdir.c - Valera Veryazov 08:15:19 5/30/09 (0) Spin-Spin coupling - Eduard Cremades 18:25:02 5/26/09 (0) What shall I do about this problem? - Wang 03:29:46 5/26/09 (0) Does Alaska compute Integrals/ Analytical Gradients - Victor Oyeyemi 00:18:45 5/22/09 (0) Poor convergence in geometry optimization - Evgeniy 13:16:05 5/19/09 (0) The system variables of molcas 6.4 - Wang 11:15:17 5/07/09 (4) Re: The system variables of molcas 6.4 - Valera Veryazov 17:56:44 5/07/09 (3) Re: The system variables of molcas 6.4 - Wang 09:20:56 5/13/09 (2) Re: The system variables of molcas 6.4 - Valera Veryazov 09:45:43 5/14/09 (1) Re: The system variables of molcas 6.4 - Wang 02:34:39 5/15/09 (0) Warning: Divergence in the RASSCF energy - Wang 04:39:27 4/28/09 (0) Structure program - Oscar Rubio POns 16:21:11 4/21/09 (3) Re: Structure program - Evgeniy 16:22:03 5/11/09 (0) Re: Structure program - Roland Lindh 16:04:23 4/30/09 (1) Re: Structure program - Valera Veryazov 17:18:13 4/30/09 (0) Restarting the Numerical Gradient procedure - Marcin Andrzejak 12:34:53 4/01/09 (0) CASSCF calculation - eduard cremades 18:56:26 3/24/09 (1) Re: CASSCF calculation - Björn Roos 10:37:59 3/25/09 (0) EXCOOR - J. Anglada 15:47:46 3/23/09 (0) SCF error with CHOSCF_DRV non zero return code (molcas7.2) - claire loison 21:43:58 3/11/09 (2) Re: SCF error with CHOSCF_DRV non zero return code (molcas7.2) - Francesco Aquilante 17:00:17 3/13/09 (0) Re: SCF error with CHOSCF_DRV non zero return code (molcas7.2) - Francesco Aquilante 16:55:43 3/13/09 (0) SOC in MRCI - Jesus Gonzalez Vazquez 18:37:10 3/11/09 (1) Re: SOC in MRCI - Per Åke Malmqvist 15:36:02 3/12/09 (0) Dummy Atom - Boyke Schönborn 18:59:33 3/04/09 (3) Re: Dummy Atom - Roland Lindh 02:37:39 3/08/09 (1) Re: Dummy Atom - Valera Veryazov 10:10:51 3/08/09 (0) Re: Dummy Atom - Boyke Schönborn 19:25:13 3/04/09 (0) EXPBAS - Rosie Coates 14:53:04 2/24/09 (3) Re: EXPBAS - Valera Veryazov 15:56:46 2/24/09 (2) Re: EXPBAS - Rosie Coates 12:30:27 2/26/09 (1) Re: EXPBAS - Valera Veryazov 13:55:01 2/26/09 (0) Problems in CASSCF geometry optimization with numerical gradinets - Evgeniy 17:02:10 2/22/09 (0) Basis Input - Boyke Schönborn 15:48:40 2/10/09 (5) Re: Basis Input - Coen de Graaf 22:53:01 2/11/09 (4) Re: Basis Input - Matthias Mehring 14:06:46 2/13/09 (0) Re: Basis Input - Matthias Mehring 15:24:44 2/12/09 (0) Re: Basis Input - Coen de Graaf 22:54:13 2/11/09 (1) Re: Basis Input - Boyke Schönborn 09:52:17 2/12/09 (0) Old version of Molcas - Victor Vysotskiy 15:04:04 2/10/09 (0) A strange limit of 28 iterations in geometry optimization procedure - Evgeniy 15:56:55 2/04/09 (3) Re: A strange limit of 28 iterations in geometry optimization procedure - Valera 16:25:54 2/04/09 (2) Re: A strange limit of 28 iterations in geometry optimization procedure - Evgeniy 16:41:22 2/04/09 (1) Re: A strange limit of 28 iterations in geometry optimization procedure - Valera Veryazov 16:58:15 2/04/09 (0) wildcards in EMIL - Coen de Graaf 15:46:22 1/30/09 (4) Re: wildcards in EMIL - Valera Veryazov 16:03:50 1/30/09 (3) Re: wildcards in EMIL - Coen de Graaf 11:34:53 2/02/09 (2) Re: wildcards in EMIL - Valera Veryazov 11:53:13 2/02/09 (1) Re: wildcards in EMIL - Coen de Graaf 12:42:25 2/02/09 (0) Problems with porting Molcas to NEC SX-6 - Evgeniy 10:54:40 1/28/09 (1) Re: Problems with porting Molcas to NEC SX-6 - Valera Veryazov 14:40:31 1/28/09 (0) Emil syntax - Boyke Schönborn 13:13:39 1/27/09 (1) Re: Emil syntax - Valera Veryazov 15:00:14 1/27/09 (0) "NOT ENOUGH CORE SPACE FOR SORTING IN TRA2" problem when performing geometry optimization with RASSCF - Evgeniy 11:18:38 1/27/09 (0) Bader wfn file - Peter 22:18:24 1/26/09 (3) Re: Bader wfn file - Coen de Graaf 09:53:25 1/27/09 (2) Re: Bader wfn file - Xiaoge Su 22:07:09 6/29/11 (0) Re: Bader wfn file - Rosie Coates 15:00:40 2/06/09 (0) CSF expansions 2 - Willem Van den Heuvel 14:59:22 1/20/09 (1) Re: CSF expansions 2 - Per Åke Malmqvist 18:21:15 1/20/09 (0) failure in Molcas 7.2 compilation - Minori Abe 07:48:02 1/15/09 (2) Re: failure in Molcas 7.2 compilation - Valera Veryazov 15:35:12 1/23/09 (0) Re: failure in Molcas 7.2 compilation - Steven 12:21:37 1/17/09 (0) Numerical gradient 2nd root error - Lukas Pasteka 00:57:24 1/02/09 (1) Re: Numerical gradient 2nd root error - Roland Lindh 09:40:24 1/15/09 (0) MEP following - Javier González 17:45:19 12/18/08 (1) Re: MEP following - Roland Lindh 16:37:56 1/12/09 (0) Slapaf iterations and MOLCAS MaxIter environment variable - Matthias Mehring 17:14:29 12/17/08 (6) Re: Slapaf iterations and MOLCAS MaxIter environment variable - Roland Lindh 08:36:26 12/18/08 (5) Re: Slapaf iterations and MOLCAS MaxIter environment variable - Matthias Mehring 16:54:21 1/07/09 (4) Re: Slapaf iterations and MOLCAS MaxIter environment variable - David Robinson 10:27:34 1/09/09 (3) Re: Slapaf iterations and MOLCAS MaxIter environment variable - Matthias 15:30:24 1/23/09 (2) Re: Slapaf iterations and MOLCAS MaxIter environment variable - David Robinson 17:13:55 1/24/09 (1) Re: Slapaf iterations and MOLCAS MaxIter environment variable - Valera Veryazov 20:28:57 1/24/09 (0) conical intersections - branching space - J. M. Anglada and J. M. Bofill 16:54:03 12/17/08 (1) Re: conical intersections - branching space - Roland Lindh 16:40:01 1/12/09 (0) SOC in MOLCAS 7.0 - Jesús González Vázquez 11:39:49 12/17/08 (1) Re: SOC in MOLCAS 7.0 - Per Åke Malmqvist 17:31:19 12/17/08 (0) inline basis set error for molcas7.2 and not for molcas6.4 - loison Claire 12:54:12 12/12/08 (0) What modules are parallelized? - Evgeniy 18:11:57 12/04/08 (0) promlem with the slapaf - Y.J.Liu 12:45:20 12/03/08 (0) Is molcas72 compilable under new ga-4-1? - Evgeniy 18:56:52 12/01/08 (3) Re: Is molcas72 compilable under new ga-4-1? - Valera 20:43:16 12/01/08 (2) Re: Is molcas72 compilable under new ga-4-1? - Evgeniy 17:13:44 12/02/08 (1) Re: Is molcas72 compilable under new ga-4-1? - Valera 18:06:12 12/02/08 (0) One more question on CASPT2 geometry optimization - evgeniy 13:44:33 11/28/08 (0) On details of CASPT2 geometry optimization - Evgeniy 18:14:17 11/24/08 (5) Re: On details of CASPT2 geometry optimization - Valera 19:55:15 11/24/08 (4) Re: On details of CASPT2 geometry optimization - Evgeniy 15:32:14 11/27/08 (0) Re: On details of CASPT2 geometry optimization - Evgeniy 14:42:33 11/26/08 (1) Re: On details of CASPT2 geometry optimization - Valera 14:49:34 11/26/08 (0) Re: On details of CASPT2 geometry optimization - Evgeniy 14:27:17 11/26/08 (0) INCORE calculations with molcas - Evgeniy 14:01:45 11/24/08 (0) Problem using REGION keyword in GRID_IT module of MOLCAS6.3 - D Kanan 17:45:47 11/22/08 (1) Re: Problem using REGION keyword in GRID_IT module of MOLCAS6.3 - Valera Veryazov 18:03:44 11/22/08 (0) Disk usage problem on AIX - Hirotoshi Mori 08:49:36 11/20/08 (1) Re: Disk usage problem on AIX - Valera 18:15:06 11/22/08 (0) NO result was gave when I did geometry optimization - Y.F.Wang 03:34:50 11/13/08 (2) Re: NO result was gave when I did geometry optimization - Valera 18:17:31 11/22/08 (1) Re: NO result was gave when I did geometry optimization - Y.F.Wang 15:33:22 11/24/08 (0) How can I calculate harmonic vibrations frequency utilize CASPT2? - Y.F.Wang 03:18:27 11/13/08 (0) Memory deallocation problem with RASSCF, running MOLCAS 6.3 - Dalal Kanan 16:32:30 11/11/08 (0) Memory deallocation problem with RASSCF, running MOLCAS 6.3 - Dalal Kanan 16:24:11 11/11/08 (0) normal modes of casscf frequency analysis is in which coordinate system? - wang huan 07:57:03 11/05/08 (2) Re: normal modes of casscf frequency analysis is in which coordinate system? - Roland Lindh 11:53:49 11/05/08 (0) Re: normal modes of casscf frequency analysis is in which coordinate system? - Jellby 09:56:56 11/05/08 (0) Resolution of the Identity - Samir ZEIN 17:25:47 11/03/08 (1) Re: Resolution of the Identity - Francesco Aquilante 20:46:00 11/03/08 (0) Blog: some confusing cases, not actually related to Molcas - Valera Veryazov 10:58:53 10/30/08 (3) distclean does not work, failing to find 'find' - Valera 09:37:14 11/11/08 (0) unexpected interruption on Mac - Valera 11:07:50 10/30/08 (0) m2c compiler is missing - Valera 11:04:40 10/30/08 (0) rassi - claudio 01:37:09 10/23/08 (0) From symmetric orbitals to non-symmetric orbitals - Javier González 17:45:09 10/13/08 (1) Re: From symmetric orbitals to non-symmetric orbitals - Per-Olof Widmark 10:59:31 10/24/08 (0) Once again about the weight of reference WF in CASPT2 - Evgeniy 17:11:09 10/08/08 (1) Re: Once again about the weight of reference WF in CASPT2 - Coen de Graaf 10:35:27 10/14/08 (0) Small wheight of reference WF in CASPT2 - Evgeniy 17:23:18 10/02/08 (1) Re: Small wheight of reference WF in CASPT2 - Coen de Graaf 09:38:59 10/03/08 (0) error in frequency calculation using CASSCF - Joonghan Kim 13:52:22 10/02/08 (1) Re: error in frequency calculation using CASSCF - Javier González 17:08:34 10/08/08 (0) CASPT2 BVAT energy contributions nonzero for 1-electron active space - Jose Luis Pascual 09:59:52 10/02/08 (2) Re: CASPT2 BVAT energy contributions nonzero for 1-electron active space - Per Ake Malmqvist 09:53:20 11/06/08 (0) Cholesky Decomposition error - Nicolas Suaud 15:19:56 9/30/08 (2) Re: Cholesky Decomposition error - Javier 16:47:08 3/16/09 (0) Re: Cholesky Decomposition error - Francesco Aquilante 17:18:44 9/30/08 (0) RASSI-SO - boris Le Guennic 16:12:06 9/22/08 (0) MULA my nessage deleted! - M H Palmer 10:06:00 9/20/08 (0) vibrational envelope for excited states MULA - M H Palmer 20:18:40 9/19/08 (0) license.dat ? - Peter Burger 10:56:40 8/15/08 (0) RASSCF with symmetry - Debashree Ghosh 16:55:04 8/13/08 (1) Re: RASSCF with symmetry - Björn Roos 17:34:30 8/13/08 (0) A way to estimate the scalar relativistic effects? - Mariusz Radon 17:03:33 8/07/08 (1) Re: A way to estimate the scalar relativistic effects? - roland lindh 22:08:03 8/07/08 (0) A problem with the CHARGE keyword in RASSCF? - Andy Kerridge 18:24:00 7/23/08 (2) Re: A problem with the CHARGE keyword in RASSCF? - Jellby 12:18:06 7/24/08 (1) Re: A problem with the CHARGE keyword in RASSCF? - Andy Kerridge 16:01:13 7/24/08 (0) Are there restrictions to the number of active/inactive orbitals in GUGA? - Evgeniy 18:01:43 7/01/08 (1) Re: Are there restrictions to the number of active/inactive orbitals in GUGA? - Per Ake Malmqvist 15:39:21 9/09/08 (0) RASPT2 - David Robinson 10:57:31 6/26/08 (0) A riddle for CASPT2 gurus! - Evgeniy Gromov 19:43:36 6/25/08 (1) Re: A riddle for CASPT2 gurus! - Luis Serrano 13:34:02 6/27/08 (0) memory release problem on CCSORT - Hirotoshi Mori 02:53:42 5/23/08 (2) Re: memory release problem on CCSORT - Valera Veryazov 10:01:35 5/23/08 (1) Re: memory release problem on CCSORT...also on the SLAPAF - Matthias Mehring 16:22:10 6/17/08 (0) RASSCF without singly excitations - Takao Kobayashi 07:35:04 5/22/08 (1) Re: RASSCF without singly excitations - Björn Roos 09:15:20 5/23/08 (0) spin orbit coupling - Nuno Bandeira 15:25:52 5/12/08 (0) Fe bare atom ANO-RCC CASPT2 energies - Guilherme Menegon 01:17:25 5/07/08 (2) Re: Fe bare atom ANO-RCC CASPT2 energies - Björn Roos 13:03:00 5/09/08 (1) Re: Fe bare atom ANO-RCC CASPT2 energies - Guilherme Menegon 13:35:12 5/12/08 (0) Reaction field with state-average - Ignacio 12:22:11 5/05/08 (1) Re: Reaction field with state-average - Roland Lindh 10:13:40 5/09/08 (0) How to see orbitals from the M2Msi (old version) file with gv of the 7.2 - Verónica Leyva Novoa 09:52:41 4/23/08 (1) Re: How to see orbitals from the M2Msi (old version) file with gv of the 7.2 - Valera 11:22:29 4/25/08 (0) How much memory? - Ignacio 09:20:38 4/15/08 (4) Re: How much memory? - Valera 11:25:53 4/25/08 (3) Re: How much memory? - Ignacio 19:29:43 4/30/08 (2) Re: How much memory? - Valera Veryazov 20:59:21 4/30/08 (1) Re: How much memory? - Ignacio 09:40:58 5/02/08 (0) seward error message - Alex 20:02:42 4/14/08 (0) seward error message - Alex 17:07:46 4/14/08 (2) Re: seward error message - Ignacio 09:16:35 4/15/08 (1) Re: seward error message - Alex 11:19:29 4/18/08 (0) Molcas parallel performance - Ignacio 17:17:55 4/08/08 (1) Re: Molcas parallel performance - Valera Veryazov 22:21:02 4/08/08 (0) g tensors with RASSI - Javier Luzon 17:43:33 4/04/08 (1) Re: g tensors with RASSI - steven 17:07:16 4/08/08 (0) April Fools! - David 12:32:26 4/01/08 (0) Printing of the overlap matrix? - Andy Kerridge 16:37:03 3/31/08 (0) Compile error the comqum. - Shik 03:42:31 3/21/08 (1) Re: Compile error the comqum. - Valera Veryazov 22:22:41 4/08/08 (0) vertical excited energy calculation - weina du 14:14:00 3/18/08 (0) EXCITED STATE CASSCF/CASPT2 - anupriya kumar 11:14:24 2/20/08 (2) Re: EXCITED STATE CASSCF/CASPT2 - Ignacio 09:25:53 2/21/08 (1) Re: EXCITED STATE CASSCF/CASPT2 - Roland Lindh 20:54:51 2/24/08 (0) Motra: number of orbitals - Boris Le Guennic 11:39:52 2/19/08 (1) Re: Motra: number of orbitals - Per Åke Malmqvist 14:29:41 2/19/08 (0) error message - Nuno A. G. Bandeira 14:10:20 2/18/08 (0) Problem with basis set inline format - Matthias Mehring 14:30:32 2/14/08 (2) Re: Problem with basis set inline format - Roland Lindh 18:53:59 2/14/08 (1) Re: Problem with basis set inline format - Matthias 10:06:00 2/15/08 (0) Freezing CI coefficients - David Robinson 16:24:05 2/06/08 (2) Re: Freezing CI coefficients - Per Åke Malmqvist 16:27:42 2/07/08 (1) Re: Freezing CI coefficients - David Robinson 18:21:45 2/10/08 (0) Can a JobIph file be formatted/unformatted? - Andy Kerridge 16:07:17 2/05/08 (4) Re: Can a JobIph file be formatted/unformatted? - Valera Veryazov 16:34:40 2/05/08 (3) Re: Can a JobIph file be formatted/unformatted? - Andy Kerridge 13:11:10 2/06/08 (2) Re: Can a JobIph file be formatted/unformatted? - Valera Veryazov 13:18:05 2/06/08 (1) Re: Can a JobIph file be formatted/unformatted? - Andy Kerridge 14:36:15 2/06/08 (0) MOLCAS users group @ Facebook - Roland Lindh 22:55:13 1/27/08 (0) Molcas 7.0 on MacOS X 10.4 - David Robinson 13:14:09 1/14/08 (1) Re: Molcas 7.0 on MacOS X 10.4 - Valera Veryazov 14:07:50 1/14/08 (0) Problem with compiling in Fedora core3 - Debashree Ghosh 22:28:01 1/07/08 (1) Re: Problem with compiling in Fedora core3 - Valera Veryazov 22:53:45 1/07/08 (0) EJOB (RASSI) not working win NOMUltistate (CASPT2) - Jellby 20:35:39 12/22/07 (2) Re: EJOB (RASSI) not working win NOMUltistate (CASPT2) - Per Åke Malmqvist 11:47:51 12/28/07 (0) Re: EJOB (RASSI) not working win NOMUltistate (CASPT2) - Per Åke Malmqvist 11:24:06 12/28/07 (0) Problem with DKH in MOLCAS 7 - Andy Kerridge 18:52:32 12/18/07 (3) Re: Problem with DKH in MOLCAS 7 - Roland Lindh 12:41:24 12/19/07 (0) Re: Problem with DKH in MOLCAS 7 - steven 10:45:39 12/19/07 (0) Numerical Frequency Calculations - David Robinson 13:49:24 12/14/07 (1) Re: Numerical Frequency Calculations - Roland Lindh 12:49:18 12/19/07 (0) why not a molcas wiki? - steven 10:32:50 12/05/07 (0) running error on the 64 paltform machine - Fenglai Liu 05:11:26 12/02/07 (5) Re: running error on the 64 paltform machine - Valera 13:17:22 12/02/07 (4) Re: running error on the 64 paltform machine - fenglai 03:42:10 12/03/07 (3) Re: running error on the 64 paltform machine - steven 19:21:26 12/12/07 (2) Re: running error on the 64 paltform machine - Valera 19:59:42 12/12/07 (1) Re: running error on the 64 paltform machine - steven 10:53:37 12/14/07 (0) Inline ECP definition - Sahar Sharifzadeh 19:03:10 11/29/07 (1) Re: Inline ECP definition - Valera 10:46:37 11/30/07 (0) Wrong scf gradient with external field? - Jellby 13:18:44 11/27/07 (1) Re: Wrong scf gradient with external field? - Jellby 17:18:09 11/27/07 (0) CASPT2 Failure - Andy Kerridge 12:18:49 11/20/07 (1) Re: CASPT2 Failure - Per Åke Malmqvist 13:54:12 11/20/07 (0) MRCI limits? - Rosie Coates 17:40:41 11/13/07 (0) Molcas 7.0 sp1 - David Robinson 13:27:47 11/09/07 (1) Re: Molcas 7.0 sp1 - Valera Veryazov 14:48:05 11/09/07 (0) Molcas with gfortran on 64-bit machines - Valera 10:57:04 11/07/07 (3) Re: Molcas with gfortran on 64-bit machines - Jellby 11:09:42 12/10/07 (2) Re: Molcas with gfortran on 64-bit machines - Valera Veryazov 11:39:53 12/10/07 (1) Re: Molcas with gfortran on 64-bit machines - Jellby 13:36:22 12/10/07 (0) Molcas on Mac: restFP/saveFP problem - Valera 09:59:51 11/06/07 (0) OpenGL library and 'molcas gv' - Valera Veryazov 17:13:34 10/30/07 (0) CASPT2 energy 6.2 & 6.4 - Piero Altoe' 18:03:06 10/29/07 (1) Re: CASPT2 energy 6.2 & 6.4 - Björn Roos 16:52:10 10/30/07 (0) Max number of SO states handled by RASSI - Ungur Liviu 10:06:41 10/29/07 (2) Re: Max number of SO states handled by RASSI - Per Ake Malmqvist 14:51:11 10/30/07 (1) Re: Max number of SO states handled by RASSI - Ungur Liviu 15:04:50 12/13/07 (0) MOLCAS 3 - Roland Lindh 10:53:02 10/15/07 (0) Molcas7.0 seward compilation error - David 16:32:23 10/08/07 (0) Molcas7.0 seward compilation error - David 15:59:13 10/08/07 (0) m2so - Goar 12:33:19 10/03/07 (0) About the keyword "alter" - lily 14:45:10 9/29/07 (4) Re: About the keyword "alter" - Giovanni Ghigo 10:31:31 10/02/07 (3) Re: About the keyword "alter" - lily 03:35:30 10/03/07 (2) Re: About the keyword "alter" - steven 11:35:57 10/03/07 (1) Re: About the keyword "alter" - lily 13:09:41 10/03/07 (0) Is it possible to do SA-CASSCF and MS-CASPT2 with PCM solvent model - Zhenyu Li 20:13:52 9/14/07 (0) Is it possible to calculate vib. freq. in SA-CASSCF??? - Joonghan Kim 02:40:20 9/08/07 (1) Re: Is it possible to calculate vib. freq. in SA-CASSCF??? - Roland Lindh 21:31:52 9/12/07 (0) Ugly crash of CASPT2 - Mariusz Radon 13:51:59 8/30/07 (2) Re: Ugly crash of CASPT2 - Valera 23:09:49 8/30/07 (1) Re: Ugly crash of CASPT2 - Steven 11:33:20 10/03/07 (0) Non-zero return code - Steinlin Andreas 12:10:31 8/13/07 (1) Re: Non-zero return code - Valera 12:06:51 8/21/07 (0) wrong CASPT2 energy for phenol - Zhenyu Li 01:33:47 8/04/07 (1) Re: wrong CASPT2 energy for phenol - Zhenyu Li 00:00:55 8/08/07 (0) strange err in RASSCF - Andrew Lee 19:15:57 7/30/07 (2) Re: strange err in RASSCF - Mariusz Radon 13:50:59 8/30/07 (1) Re: strange err in RASSCF - Valera 23:07:55 8/30/07 (0) Molcas 7.0 install - Andrew Lee 21:22:22 7/24/07 (3) Re: Molcas 7.0 install - Per-Olof Widmark 13:54:02 7/26/07 (2) Re: Molcas 7.0 install - Coen de Graaf 15:26:22 7/27/07 (1) Re: Molcas 7.0 install - Andrew Lee 01:33:50 7/28/07 (0) DFT parallel - Murad AlDamen 20:23:48 7/17/07 (0) about new licensing policy - Wenli Zou 22:57:12 7/12/07 (2) Re: about new licensing policy - Per-Olof Widmark 14:27:05 7/17/07 (1) Re: about new licensing policy - Anna Marti 13:34:37 12/04/07 (0) CCSDT and excited states - Jellby 17:19:55 6/25/07 (0) GUGA problem: "NUMBER OF VERTICES EXCEEDS 999" - William Karney 20:00:39 6/21/07 (0) machar and ifort - Michal Tarana 17:40:05 6/09/07 (3) Re: machar and ifort - Valera 12:36:52 6/11/07 (2) Re: machar and ifort - Michal Tarana 13:13:44 6/11/07 (1) Re: machar and ifort - Valera 13:32:42 6/11/07 (0) Molcas62 AMD64 - ifort - Michal Tarana 20:51:23 6/08/07 (1) Re: Molcas62 AMD64 - ifort - Michal Tarana 22:01:18 6/08/07 (0) Resuming an optimization - Jellby 13:02:44 6/07/07 (3) Re: Resuming an optimization - Valera 13:50:29 6/07/07 (2) Re: Resuming an optimization - Jellby 18:22:40 6/07/07 (1) Re: Resuming an optimization - Jellby 14:11:38 6/26/07 (0) Alaska parameters for CASSCF gradients - Jellby 15:24:28 6/05/07 (1) Re: Alaska parameters for CASSCF gradients - Roland Lindh 14:35:41 6/06/07 (0) localisation - Murad 21:41:16 6/01/07 (1) Re: localisation - Francesco Aquilante 23:45:09 4/12/08 (0) Bond_tester problems in SLAPAF - Jose Luis Pascual 18:26:44 5/24/07 (0) Compiling - Cesar Mediavilla 18:22:54 5/24/07 (3) Re: Compiling - Valera 20:01:32 5/24/07 (2) Re: Compiling - Cesar 12:55:31 6/07/07 (1) Re: Compiling - Michal Tarana 20:32:12 6/08/07 (0) Some problems with RASSI program - Ungur Liviu 13:17:16 5/12/07 (0) frequency calculation using CASSCF and CASPT2 - Joonghan Kim 13:47:40 5/03/07 (0) Problem during compilation in MOLCAS5.0, ,version 5.0 patch level 521 in Linux - Aggelos Avramopoulos 18:23:15 4/24/07 (2) Re: Problem during compilation in MOLCAS5.0, ,version 5.0 patch level 521 in Linux - Valera 09:52:13 4/25/07 (1) Re: Problem during compilation in MOLCAS5.0, ,version 5.0 patch level 521 in Linux - Aggelos Avramopoulos 18:49:28 4/25/07 (0) Problem during compilation in MOLCAS5.2, ,version 5.0 patch level 521 in Linux - Aggelos Avramopoulos 18:18:59 4/24/07 (0) "Input file specified for run subcommand not found :" - Pawel Dziekonski 15:53:06 4/05/07 (0) seward and SO : iSO.gt.nMamn - Nadia Ben Amor 15:56:46 3/29/07 (1) Re: seward and SO : iSO.gt.nMamn - Valera 17:13:48 3/29/07 (0) casvb examples (molcas 5.2+) - Marcin Zielinski 18:07:47 3/28/07 (0) basis sets in ">>coord" - Jellby 11:56:17 3/23/07 (1) Re: basis sets in ">>coord" - Valera 17:34:16 3/29/07 (0) increase MOLCASDISK value - Tianxiao Yang 01:26:43 3/21/07 (6) Re: increase MOLCASDISK value - Valera 11:31:56 3/21/07 (5) Re: increase MOLCASDISK value - Yang 17:39:29 3/30/07 (3) Re: increase MOLCASDISK value - Valera 10:35:03 4/02/07 (2) Re: increase MOLCASDISK value - Yang 16:34:32 4/03/07 (0) Two-photon with Rassi - Oscar Rubio 12:37:44 3/15/07 (0) Hessian calculation - Jellby 18:27:44 3/12/07 (4) Re: Hessian calculation - Roland Lindh 10:27:50 3/23/07 (1) Re: Hessian calculation - Jellby 12:13:28 3/23/07 (0) Re: Hessian calculation - Jellby 11:09:22 3/21/07 (0) Re: Hessian calculation - Jellby 09:56:11 3/13/07 (0) In MOLCAS 6.2, which method was used for the calculation of spin orbit coupling (SOC)? - yy 07:53:45 2/28/07 (1) Re: In MOLCAS 6.2, which method was used for the calculation of spin orbit coupling (SOC)? - Bernd Schiimelpfennig 15:41:58 4/12/07 (0) The IPEA shift in CASPT2 - Björn Roos 14:47:23 2/09/07 (0) frequency calculation using CASPT2 ??? - Joonghan Kim 03:05:09 2/08/07 (6) Re: frequency calculation using CASPT2 ??? - Roland Lindh 10:19:57 2/08/07 (5) Re: frequency calculation using CASPT2 ??? - Joonghan Kim 14:00:17 2/08/07 (4) Re: frequency calculation using CASPT2 ??? - Roland Lindh 23:26:55 2/15/07 (3) Re: frequency calculation using CASPT2 ??? - Joonghan Kim 10:03:04 2/16/07 (2) Re: frequency calculation using CASPT2 ??? - Per Ake Malmqvist 15:54:16 2/17/07 (1) Re: frequency calculation using CASPT2 ??? - Joonghan Kim 11:20:10 2/20/07 (0) Ar atom and CI - surprising result - Pawel Wielgus 17:53:13 2/06/07 (0) Benzene dimer - CASPT2 - Maciek Kolaski 09:04:50 1/30/07 (0) Seward Direct keyword and RASSCF - Rosie Coates 13:40:16 1/22/07 (1) Re: Seward Direct keyword and RASSCF - Roland Lindh 13:55:58 1/22/07 (0) Compilation on EM64T - Angela Strambi 20:36:33 1/19/07 (1) Re: Compilation on EM64T - Valera 12:45:59 1/22/07 (0) Dummy atom definition? - Andy Kerridge 18:41:06 1/17/07 (3) Re: Dummy atom definition? - Nicolas Ferré 10:08:00 1/18/07 (2) Re: Dummy atom definition? - Nicolas Ferré 10:12:08 1/18/07 (1) Re: Dummy atom definition? - Andy Kerridge 17:39:02 1/18/07 (0) Compilation with gfortran - Jellby 19:42:33 12/22/06 (6) Re: Compilation with gfortran - Valera 21:06:38 12/22/06 (5) Re: Compilation with gfortran - Tobias Burnus 01:18:09 1/31/07 (3) Re: Compilation with gfortran - Jellby 10:52:53 2/02/07 (2) Re: Compilation with gfortran - Valera 16:19:20 2/02/07 (0) Re: Compilation with gfortran - Jellby 10:59:21 2/02/07 (0) Re: Compilation with gfortran - Jellby 14:29:28 12/23/06 (0) MBPT2 - Pawel Wielgus 14:22:41 12/14/06 (0) Usage of OneOcc in GUGA - Patrick Huang 17:45:09 12/12/06 (1) PCM in Molcas 6.2 - Chaehyuk Ko 09:26:43 11/30/06 (0) problem with inline ecp input - Garold Murdachaew 15:12:50 11/17/06 (1) Re: problem with inline ecp input - Roland Lindh 17:42:52 12/14/06 (0) use of intel mkl blas with intel compiler on x86_64 opteron - Garold Murdachaew 19:07:17 10/20/06 (2) Re: use of intel mkl blas with intel compiler on x86_64 opteron - Valera 16:21:28 10/21/06 (1) Re: use of intel mkl blas with intel compiler on x86_64 opteron - Garold Murdachaew 17:51:59 10/23/06 (0) PCM calculations - Lluís Blancafort 12:02:33 10/06/06 (0) Sem-Direct SCF - Nick Mosey 23:55:08 10/02/06 (1) Re: Sem-Direct SCF - Roland Lindh 15:57:53 11/12/06 (0) RASSCF OUTOrbitals - Pawel Wielgus 16:23:25 9/25/06 (1) Re: RASSCF OUTOrbitals - Björn Roos 17:04:48 10/20/06 (0) Opteron64 cluster - pawel wielgus 21:07:23 9/20/06 (4) Re: Opteron64 cluster - Valera 17:01:33 9/21/06 (3) Re: Opteron64 cluster - pawel wielgus 13:19:08 9/29/06 (2) Re: Opteron64 cluster - Valera 13:33:45 9/29/06 (1) Re: Opteron64 cluster - pawel wielgus 16:08:53 9/29/06 (0) OccNumbers UHF - Rosie Coates 18:19:37 9/07/06 (1) Re: OccNumbers UHF - Valera 16:44:31 9/21/06 (0) Could you give me an example to calculate the frequencies for excited states? - sober 10:45:22 8/18/06 (1) Re: Could you give me an example to calculate the frequencies for excited states? - Roland Lindh 17:31:33 10/01/06 (0) Molcas 6.4 with Stuttgart RSC Segmented/ECP basis set - Pawel Wielgus 14:55:34 8/14/06 (0) original RASSCF orbitals - Viktor Bezugly 11:32:45 7/21/06 (2) Re: original RASSCF orbitals - Björn Roos 16:54:55 10/20/06 (1) Re: original RASSCF orbitals - Viktor Bezugly 14:59:19 11/01/06 (0) RUNFILE problem - Igor 15:07:22 7/14/06 (1) Re: RUNFILE problem - Roland Lindh 23:15:11 8/12/06 (0) Number of OrdInt files in Molcas5.4 - Lluis Blancafort 16:20:05 6/30/06 (3) Re: Number of OrdInt files in Molcas5.4 - Valera 16:36:08 6/30/06 (2) Re: Number of OrdInt files in Molcas5.4 - Lluís Blancafort 16:17:42 7/15/06 (1) Re: Number of OrdInt files in Molcas5.4 - Coen de Graaf 23:31:42 7/15/06 (0) What does this mean? - Espen 12:46:14 6/30/06 (0) error reason? - hongli 23:11:10 6/28/06 (1) Re: error reason? - Valera 01:07:22 6/29/06 (0) What does this mean - Espen 10:20:08 6/28/06 (1) Re: What does this mean - Roland Lindh 11:36:41 6/28/06 (0) GUGA without symmetry - pawel wielgus 12:34:46 6/23/06 (1) Re: GUGA without symmetry - Per Åke Malmqvist 09:59:10 10/23/06 (0) MOLCAS 4.1 in Slackware 10 - Luis Alberto Montero Cabrera 17:41:49 6/20/06 (0) can I get a demo for SGI (irix 6.5)? - Dongxia 18:12:32 6/15/06 (3) Re: can I get a demo for SGI (irix 6.5)? - Valera Veryazov 12:29:02 6/16/06 (2) Re: can I get a demo for SGI (irix 6.5)? - Dongxia 17:52:59 6/19/06 (1) Re: can I get a demo for SGI (irix 6.5)? - Per Åke Malmqvist 16:48:38 6/30/06 (0) Molcas6.4 compilation on IBM machine - Pawel Wielgus 13:27:56 6/15/06 (0) Some questions about molcas's usage - Jellby 09:46:26 6/15/06 (5) Re: Some questions about molcas's usage - Valera Veryazov 12:19:47 6/16/06 (4) Re: Some questions about molcas's usage - Jellby 15:02:51 6/16/06 (3) Re: Some questions about molcas's usage - Roland Lindh 08:24:27 6/19/06 (2) Re: Some questions about molcas's usage - Jellby 11:40:21 6/19/06 (1) Re: Some questions about molcas's usage - Anders Öhrn 09:25:01 6/20/06 (0) SA-CASSCF for states with different symmetry - Mariusz Sterzel 10:50:44 6/06/06 (0) If you have problems with GUI menu (molcas gv) - Valera Veryazov 13:18:20 6/02/06 (0) Seward problem - Mariusz Sterzel 09:09:06 6/02/06 (3) Re: Seward problem - Roland.Lindh 09:43:55 6/02/06 (2) Re: Seward problem - Coen de Graaf 11:09:11 6/02/06 (1) Re: Seward problem - Mariusz Sterzel 11:16:22 6/02/06 (0) CASPT2 spin density matrix - Dongxia 19:06:34 6/01/06 (0) Dipole Moment - Wawrzyniec Niewodnicza#324;ski 12:47:46 5/25/06 (1) Re: Dipole Moment - Roland Lindh 12:44:24 5/26/06 (0) "Restricted" CAS - pawel wielgus 12:23:25 5/15/06 (0) AIX and large MOLCASMEM - Valera Veryazov 15:33:37 5/03/06 (0) RASSCF and a very confusing result - pawel wielgus 17:59:17 5/02/06 (0) Basis set file - Pawel Wielgus 18:13:55 4/28/06 (1) Re: Basis set file - Roland Lindh 08:55:20 5/04/06 (0) EMIL vs symmetry - Pawel Wielgus 20:05:28 4/27/06 (1) Re: EMIL vs symmetry - Valera 10:34:46 5/03/06 (0) slapaf crash - Stefano Vanni 20:31:08 4/21/06 (1) Re: slapaf crash - Roland Lindh 09:00:08 5/04/06 (0) grid_it with Rydberg - Jesús González-Vázquez 11:09:37 4/21/06 (0) Optimization example - Jellby 09:35:24 4/11/06 (1) Re: Optimization example - Roland Lindh 09:03:13 5/04/06 (0) A typo in the output - Jellby 14:36:43 4/10/06 (1) Re: A typo in the output - Roland Lindh 15:44:46 4/10/06 (0) MOLDEN input for UHF - Pawel Wielgus 16:58:16 4/05/06 (1) Re: MOLDEN input for UHF - Sergiu 17:02:22 4/10/06 (0) Matrix elements of Lx in RASSI - Serghey 21:38:56 4/03/06 (0) attention - lily 05:05:02 3/30/06 (1) Conical intersections - Roland Lindh 04:35:00 5/11/06 (0) Natorb's for CCSD(T) - Pawel Wielgus 15:34:50 3/28/06 (0) about crossing - yoyo 15:01:00 3/19/06 (1) Re: about crossing - Roland Lindh 04:41:32 5/11/06 (0) spin density matrix - Mariusz Radon 11:44:56 3/16/06 (0) Problem with spin orbitals analysis and state identification - Mariusz Radon 13:39:36 3/13/06 (0) Question about spin-orbit coupling in the manual - Wenli Zou 04:41:18 3/09/06 (2) Re: Question about spin-orbit coupling in the manual - Bernd Schimmelpfennig 16:44:33 5/08/06 (0) Overlap integrals - S.Clima 18:30:43 3/01/06 (7) Re: Overlap integrals - Ben Swerts 17:30:08 3/30/06 (0) Re: Overlap integrals - Roland Lindh 08:20:26 3/02/06 (5) Re: Overlap integrals - Jason Kawasaki 17:21:06 1/31/08 (0) Re: Overlap integrals - S.Clima 10:14:40 3/02/06 (3) Re: Overlap integrals - S.Clima 12:03:22 3/08/06 (2) Re: Overlap integrals - Jason Kawasaki 18:59:32 1/28/08 (0) Re: Overlap integrals - Jason Kawasaki 17:28:10 1/28/08 (0) SCF MO normalization - Michal Tarana 20:42:52 2/27/06 (0) Question on CSF expansions - Mariusz Radon 22:22:18 2/20/06 (1) Re: Question on CSF expansions - Per Åke Malmqvist 11:33:00 2/22/06 (0) PCM in version 5.4 - Mariusz Radon 11:54:04 2/14/06 (1) Re: PCM in version 5.4 - Roland Lindh 12:59:12 2/14/06 (0) Can force constants be comoputed at CASPT2+SOC level? - Wenli Zou 04:21:58 2/14/06 (1) Re: Can force constants be comoputed at CASPT2+SOC level? - Björn Roos 10:43:27 2/14/06 (0) MEP calculation - Takao Kobayashi 10:26:11 2/10/06 (2) Re: MEP calculation - Roland Lindh 13:07:39 2/10/06 (1) Re: MEP calculation - Takao Kobayashi 07:36:10 3/16/06 (0) MS-CASPT2 numerical gradient - Takao Kobayashi 08:38:32 2/02/06 (6) Re: MS-CASPT2 numerical gradient - Roland Lindh 13:01:24 2/14/06 (5) Re: MS-CASPT2 numerical gradient - Takao Kobayashi 09:05:48 2/15/06 (4) Re: MS-CASPT2 numerical gradient - Roland Lindh 10:25:34 2/15/06 (3) Re: MS-CASPT2 numerical gradient - Takao Kobayashi 08:13:52 2/20/06 (2) Re: MS-CASPT2 numerical gradient - Roland Lindh 08:46:15 2/27/06 (1) Re: MS-CASPT2 numerical gradient - Takao Kobayashi 09:37:59 3/02/06 (0) Geometry optimizations / Frequencies - Pawel Wielgus 12:10:36 1/10/06 (1) Re: Geometry optimizations / Frequencies - Roland Lindh 08:35:02 1/11/06 (0) CISelect in RASSCF problem - Mariusz Radon 15:55:57 1/04/06 (0) charges -CHELPG - Valdemir Ludwig 13:52:12 12/29/05 (1) Re: charges -CHELPG - Jellby 10:22:36 6/16/06 (0) GUGA - known bug? - pawel wielgus 12:19:43 12/21/05 (1) Re: GUGA - known bug? - pawel wielgus 18:02:49 12/21/05 (0) Molcas on Suse 10.0 systems - Asbjørn Holt 16:53:04 12/20/05 (0) question - tiantian 14:57:26 12/20/05 (4) Re: question - Roland Lindh 16:12:35 12/20/05 (3) but - tiantian 12:02:55 12/21/05 (2) Re: but - Roland Lindh 12:46:22 12/21/05 (1) ask more - tiantian 15:01:22 12/22/05 (0) GUGA Errors - Pawel Wielgus 22:27:54 12/19/05 (2) Re: GUGA Errors - Per Åke Malmqvist 13:55:30 12/21/05 (1) Re: GUGA Errors - pawel wielgus 17:44:46 12/21/05 (0) Molcas Opteron problem - seward - Michal Tarana 20:01:21 12/15/05 (1) Re: Molcas Opteron problem - seward - Valera Veryazov 22:17:13 12/15/05 (0) cc-pCV6Z for B to F - Pawel 16:44:28 12/15/05 (0) problems with CASPT2 - Giulia Carlotta De Fusco 11:11:11 11/30/05 (1) Re: problems with CASPT2 - Per Åke Malmqvist 12:34:05 12/03/05 (0) seward error srt3.inc - stefano vanni 11:07:52 11/23/05 (1) Re: seward error srt3.inc - Coen de Graaf 14:54:49 11/24/05 (0) One- and two-electron reduced density matrices - pawel wielgus 11:12:36 11/22/05 (3) Re: One- and two-electron reduced density matrices - Roland Lindh 15:32:55 11/24/05 (2) Re: One- and two-electron reduced density matrices - Per Åke Malmqvist 09:04:07 11/28/05 (0) Re: One- and two-electron reduced density matrices - Per Åke Malmqvist 08:51:57 11/28/05 (0) Embedded cluster question - Serhii Galunic 18:45:33 11/09/05 (1) Re: Embedded cluster question - Coen de Graaf 10:17:59 11/10/05 (0) parallelized modules? - Pawel Dziekonski 23:18:10 11/04/05 (3) Re: parallelized modules? - Roland Lindh 11:56:08 11/07/05 (0) ANO-RCC BSSE - Serhii Galunic 13:20:18 10/25/05 (1) Re: ANO-RCC BSSE - Roland Lindh 22:35:05 11/03/05 (0) RASSI and Einstein coefficient A - Chaehyuk Ko 04:10:37 10/23/05 (1) Dipole moments - Siva 11:42:00 10/12/05 (1) Re: Dipole moments - Per Åke Malmqvist 10:05:29 10/14/05 (0) about transition moments - mingwei 09:48:30 10/11/05 (1) Re: about transition moments - Björn Roos 12:06:53 10/13/05 (0) MULA - Hot Bands? - Jo Lane 05:26:02 9/26/05 (0) Offdiagonal Dipole Moment Matrix Element. - Chaehyuk Ko 21:29:51 9/25/05 (4) Re: Offdiagonal Dipole Moment Matrix Element. - Roland Lindh 20:57:02 9/26/05 (3) Re: Offdiagonal Dipole Moment Matrix Element. - Chaehyuk Ko 22:46:34 9/27/05 (0) Re: Offdiagonal Dipole Moment Matrix Element. - Chaehyuk Ko 22:44:58 9/27/05 (1) Re: Offdiagonal Dipole Moment Matrix Element. - Roland Lindh 22:28:15 10/01/05 (0) 303 basis set limitation on 32bit machines - Chaehyuk Ko 23:16:29 9/12/05 (1) Re: 303 basis set limitation on 32bit machines - Roland Lindh 12:22:25 9/19/05 (0) some error in the calculation of MECP - stringbell 03:41:50 9/12/05 (1) Re: some error in the calculation of MECP - Roland Lindh 10:43:30 9/24/05 (0) RASSI - Alexandrina Stoyanova 09:49:56 9/06/05 (1) Re: RASSI - Alexander 19:28:37 10/08/05 (0) Mac OS X 10.4 and xlf - Jean-Pierre Dognon 09:01:43 8/31/05 (1) Re: Mac OS X 10.4 and xlf - Valera Veryazov 13:24:18 8/31/05 (0) How to Use MECP - stringbell 05:17:17 8/24/05 (4) Re: How to Use MECP - Roland Lindh 09:45:35 8/24/05 (3) Re: How to Use MECP - Roland Lindh 11:45:18 8/24/05 (2) Re: How to Use MECP - Wcloud 15:27:55 2/27/06 (0) Some error when calculate MECP - stringbell 09:37:19 9/03/05 (0) unit - sobergirl 05:10:34 8/05/05 (1) Re: unit - Valera Veryazov 10:57:52 8/05/05 (0) numerical hessians for ECP - Mariusz Klobukowski 04:23:45 8/05/05 (1) Re: numerical hessians for ECP - Roland Lindh 14:49:15 8/07/05 (0) Indexing... - Josh 18:40:56 7/30/05 (1) Re: Indexing... - Valera Veryazov 11:06:03 8/05/05 (0) Excited state calculation with Kirkwood and PCM solvation moldel - Chaehyuk Ko 20:11:54 7/06/05 (1) Re: Excited state calculation with Kirkwood and PCM solvation moldel - Roland Lindh 13:47:46 7/07/05 (0) problem with parallel execution - Pawel Dziekonski 17:12:39 7/05/05 (0) unaligned access error on IA-64 architecture - Takao Kobayashi 07:23:39 6/28/05 (1) Re: unaligned access error on IA-64 architecture - Pawel Dziekonski 13:39:34 7/04/05 (0) Alter error in RASSCF - Mingwei Wang 16:23:17 6/18/05 (1) Re: Alter error in RASSCF - Mariusz Radon 11:36:10 3/16/06 (0) Compiling MOLCAS 6.2 on IBM AIX 5.2 64 bit /mpich - dognon 09:08:44 6/02/05 (2) Re: Compiling MOLCAS 6.2 on IBM AIX 5.2 64 bit /mpich - Valera Veryazov 16:32:51 6/02/05 (1) Re: Compiling MOLCAS 6.2 on IBM AIX 5.2 64 bit /mpich - Jean-Pierre Dognon 16:24:30 6/06/05 (0) CASPT2 error: DSLEV - Nicolas Ferré 11:03:38 5/30/05 (1) Re: CASPT2 error: DSLEV - Jesper Wisborg Krogh 22:22:50 5/31/05 (0) Compiling MOLCAS 6.2 on G5 - Jean-Pierre Dognon 12:37:37 5/26/05 (1) Re: Compiling MOLCAS 6.2 on G5 - Valera Veyazov 16:22:42 6/02/05 (0) 303 basis set limitation on 32-bit machines - Roland Lindh 18:37:37 5/24/05 (0) for Mr. Björn Roos - rain 11:26:50 4/19/05 (0) basis set limitations - Lori Burns 20:12:10 4/18/05 (3) Re: basis set limitations - Björn Roos 09:03:35 4/19/05 (0) Re: basis set limitations - Valera Veryazov 21:14:27 4/18/05 (1) Re: basis set limitations - Lori Burns 08:41:38 4/25/05 (0) centre of the charge - rain 09:31:07 4/13/05 (4) Re: centre of the charge - Björn Roos 17:30:11 4/13/05 (3) Re: centre of the charge - rain 06:58:10 4/15/05 (2) Re: centre of the charge - Björn Roos 08:56:49 4/15/05 (1) Re: centre of the charge - rain 04:57:26 4/18/05 (0) analytical hessian for ts search at rasscf level - Oriol Vendrell Romagosa 15:08:40 4/04/05 (0) How to operate the points fail to converge - stringbell 16:51:01 3/18/05 (1) Re: How to operate the points fail to converge - Lukas Pasteka 13:31:57 1/01/09 (0) TDM - Valerij Gurin 15:15:20 3/17/05 (2) Re: TDM - Roland Lindh 16:41:04 3/17/05 (1) Re: TDM - Valerij Gurin 14:43:51 3/18/05 (0) CASPT2 hessian? - Kevin Bartlett 23:54:28 3/14/05 (1) Re: CASPT2 hessian? - Roland Lindh 08:26:57 3/15/05 (0) How to Use the keyword MEP-research - How Zhang 03:50:15 3/04/05 (1) Re: How to Use the keyword MEP-research - Roland Lindh 08:54:08 3/04/05 (0) Generation Rydberg functions using Genano - Hou Xin Juan 15:19:29 2/20/05 (1) Re: Generation Rydberg functions using Genano - Per-Olof Widmark 10:17:33 2/21/05 (0) Demo version - Valerij Gurin 15:09:57 2/16/05 (3) Re: Demo version - Valera Veryazov 16:45:56 2/16/05 (2) Re: Demo version - Valerij Gurin 11:30:45 2/17/05 (1) Re: Demo version - Björn Roos 13:42:26 2/17/05 (0) Molcas 6.0 and IA-64 architecture - Robert Gora 10:06:04 2/15/05 (1) Re: Molcas 6.0 and IA-64 architecture - Valera Veryazov 16:34:09 2/24/05 (0) MOLCAS 6 on MacosX - Jean-Pierre Dognon 15:27:21 12/17/04 (2) Re: MOLCAS 6 on MacosX - Valera 16:47:11 12/17/04 (1) Re: MOLCAS 6 on MacosX - ken 21:29:16 10/06/05 (0) SCF problem when writing at the end - Jose Luis Pascual 15:10:32 12/10/04 (4) Re: SCF problem when writing at the end - Roland Lindh 00:41:55 12/30/04 (0) Re: SCF problem when writing at the end - Giovanni Ghigo 15:36:58 12/15/04 (2) Re: SCF problem when writing at the end - Jose Luis Pascual 10:21:53 12/21/04 (1) Re: SCF problem when writing at the end - Valera 10:50:54 12/21/04 (0) MOLCAS 6.0 + Power4: seward error on 64 procs - Huub van Dam 09:30:46 12/02/04 (0) Important note for MAC users of Molcas - Valera Veryazov 14:57:05 11/30/04 (0) Output Mulliken Population Analysis - Kris Gaethofs 09:34:15 11/24/04 (2) Re: Output Mulliken Population Analysis - Kris Gaethofs 09:38:18 11/24/04 (1) Re: Output Mulliken Population Analysis - Coen de Graaf 15:59:15 12/02/04 (0) PCM: INTER: too many iterations - Els van Besien, Dra. 09:53:38 11/18/04 (0) RASSCF configurations - Sergiu Clima 19:07:06 11/09/04 (0) slapaf crashes when doing constrained minimazation - Oriol Vendrell 18:26:03 10/19/04 (2) Re: slapaf crashes when doing constrained minimazation - Roland Lindh 21:53:01 12/21/04 (1) Re: slapaf crashes when doing constrained minimazation - Oriol Vendrell 17:47:37 9/27/05 (0) RASSCF output question - Sergiu Clima 13:44:23 10/15/04 (2) Re: RASSCF output question - Per Åke Malmqvist 08:41:02 10/18/04 (0) problem with MCLR module - Marcin Makowski 15:58:14 10/13/04 (1) Re: problem with MCLR module - Roland Lindh 16:08:23 10/13/04 (0) Can I input explicit ECPs obtained from literatures? - Wenli Zou 09:48:19 10/02/04 (1) Re: Can I input explicit ECPs obtained from literatures? - Roland Lindh 21:55:41 12/21/04 (0) Numerical hessian - Takao Kobayashi 09:56:14 9/22/04 (1) Re: Numerical hessian - Roland Lindh 08:37:31 9/24/04 (0) SGI Altix & MOLCAS 6.0 - Rafael R. Pappalardo 17:23:30 7/26/04 (1) Re: SGI Altix & MOLCAS 6.0 - Joe 21:30:40 10/06/05 (0) RASSCF CI convergence - John Nash 22:04:39 6/21/04 (2) Re: RASSCF CI convergence - Wenli Zou 16:05:57 2/24/05 (0) Re: RASSCF CI convergence - Björn Roos 15:27:03 6/29/04 (0) COMFILE in Molcas6.0 ??? - Isabel Gomez 17:44:51 6/10/04 (1) Re: COMFILE in Molcas6.0 ??? - Per-Olof Widmark 10:17:01 6/14/04 (0) transition dipole moments at CASPT2 level? - Marcin Makowski 10:48:38 6/07/04 (1) Re: transition dipole moments at CASPT2 level? - Björn Roos 16:30:21 6/07/04 (0) Negative memory for CASPT2 - Ignacio Fernández Galván 15:33:19 5/14/04 (0) RASSCF convergence problem - Wen-Zuo Li 06:32:24 4/29/04 (0) CASPT2 analytic gradient was so bad??? - Evgeny K. Dolgov 09:32:20 4/15/04 (6) Re: CASPT2 analytic gradient was so bad??? - Evgeny K. Dolgov 13:41:16 5/17/04 (3) Re: CASPT2 analytic gradient was so bad??? - Björn Roos 08:03:42 6/02/04 (1) Re: CASPT2 analytic gradient was so bad??? - Björn Roos 17:40:35 9/27/05 (0) Re: CASPT2 analytic gradient was so bad??? - Björn Roos 07:59:36 6/02/04 (0) Re: CASPT2 analytic gradient was so bad??? - Björn Roos 12:26:54 4/15/04 (0) Re: CASPT2 analytic gradient was so bad??? - Per Ake Malmqvist 11:08:14 4/15/04 (0) Compilation under Mandrake 10 - Ignacio Fernández Galván 11:33:55 3/12/04 (1) Re: Compilation under Mandrake 10 - Valera Veryazov 21:38:02 3/13/04 (0) frequency calculation of high symmetry molecule - Wen-Zuo Li 00:08:12 3/08/04 (0) Error in test127 job - Y.Okamoto 10:43:25 2/24/04 (1) Re: Error in test127 job - Herbert Georg 17:51:26 9/27/05 (0) molecular properties - rajendra prasad 12:39:02 2/17/04 (1) Re: molecular properties - Björn Roos 10:42:04 2/22/04 (0) Compiling for a 64-bit machine - Ben Gherman 21:20:16 1/23/04 (0) Compiling at Suse 9 - Herbert Georg 18:25:54 1/20/04 (5) Re: Compiling at Suse 9 - Valera Veryazov 19:11:20 1/20/04 (4) Re: Compiling at Suse 9 - Herbert Georg 19:26:07 1/20/04 (3) Re: Compiling at Suse 9 - Ignacio Fernández Galván 17:50:55 4/21/04 (2) Re: Compiling at Suse 9 - Valera Veryazov 14:08:27 4/23/04 (1) Re: Compiling at Suse 9 - Ignacio Fernández Galván 12:26:06 10/02/05 (0) PCM problem - Piero Altoe' 11:36:51 11/27/03 (0) Opteron Portland Compiler - Dominik Kroener 18:58:52 11/25/03 (1) Re: Opteron Portland Compiler - Valera Veryazov 19:19:17 1/20/04 (0) RASSI density matrix dump - David Rogers 16:53:12 10/31/03 (0) Opteron 64-bit - T. Kluener 12:40:13 10/17/03 (1) Installation on Itanium2 or Opteron - Y.Okamoto 09:19:25 10/13/03 (2) Re: Installation on Itanium2 or Opteron - Valera Veryazov 15:47:40 10/14/03 (1) RASSI: MKCONF error: Table overflow - Jose Luis Pascual 12:07:25 10/03/03 (0) Electron Affinity - Balazs Hajgato 03:48:19 9/19/03 (1) Linux + Molcas 5.4 + mpich-1.2.4 compile problem - Maarten Wegewijs 10:38:28 9/12/03 (1) Re: Linux + Molcas 5.4 + mpich-1.2.4 compile problem - Juraj Raab 10:58:57 10/22/03 (0) clean up - Valera Veryazov 11:42:54 9/08/03 (0)