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which is an answer to a question: if B is 1s22s22p1, what is Li?
- orthoganality violated error - deepak 14:42:32 9/07/23
(1)
- Ask for extracting one particle reduced density matrix from results files - Kerk Niu 08:01:58 3/15/22
(0)
- Ask for extracting one particle reduced density matrix from results files - Kerk Niu 04:32:09 3/15/22
(0)
- Error in RASSCF - Abinash Swain 09:06:40 4/08/20
(0)
- if log file not updating while job running - Nuha 22:56:55 10/21/19
(1)
- CASPT2 MECI - angelo 11:26:19 1/22/19
(0)
- Issue with CASPT2 and solvation - Yonaton Heit 16:48:35 5/14/18
(0)
- XMS-CASPT2 - yqzhang 07:45:36 2/10/17
(0)
- ONCMO Warning in RASSCF Module - Reece 14:54:35 12/17/15
(0)
- SA-RASSCF energy as criterion of the correct calculation - Evgeniy 16:55:38 12/14/15
(0)
- test918 fails in parallel - jfredin 07:04:21 12/12/15
(0)
- Question on CASPT2 gradients - Evgeniy 17:49:43 12/02/15
(2)
- Vast difference in g-tensors when calculating with and without symmetry - Asha Roberts 16:42:35 11/20/15
(1)
- Question of SUPSym example - Haibei HUANG 03:56:42 11/11/15
(4)
- localisation module - forrest 09:52:24 11/04/15
(0)
- Rydberg orbitals from GENANO - again - Marcin Andrzejak 10:24:37 10/29/15
(0)
- error message - Danillo Pires Valverde 22:56:50 10/09/15
(2)
- Parallel installation - Andreas 16:48:58 9/24/15
(2)
- CASPT2 convergence problem - MartÃn Amoza 12:02:49 9/12/15
(4)
- How to calculate the Effective Bond Order? - Wenli Zou 11:54:37 9/09/15
(1)
- DMRG /Block interface - Peter Burger 14:41:28 9/01/15
(0)
- Overlap integral calculation between two 4f orbitals of lanthanides - Tulika Gupta 05:59:12 7/30/15
(1)
- Abs_M and Omega in 7.9 version - Ivan Cernusak 15:01:39 7/23/15
(1)
- How to specify occupation numbers for alpha and beta spin in SCF calculations - Nhan 00:33:25 7/15/15
(2)
- Regarding Files-in-Memory (FiM) feature in Molcas 8.0 - Mariusz Radon 12:14:13 7/09/15
(5)
- Warning message in rasscf module - Reece Beekmeyer 14:47:03 7/06/15
(1)
- CASPT2 bug - Roland Lindh 11:03:58 6/02/15
(0)
- SCF Orthogonality violated Error - Reece 17:04:21 5/15/15
(0)
- Stuck LOOP & Mpt2 calculation - Shuxian HU 09:05:19 4/28/15
(1)
- Convention in the velocity property - Jesus Gonzalez-Vazquez 16:21:49 4/27/15
(0)
- possible to use memory command line inside the input file ?? - Saju Joseph 14:17:28 4/16/15
(1)
- external potential calculation aborts - Yanan Guo 15:28:03 4/13/15
(1)
- Stop Module: alaska / rc=-1 (unknown) - Yanan Guo 15:08:09 4/13/15
(0)
- how to make RASSI compute transition angular moments - Marcin Andrzejak 10:15:53 3/24/15
(1)
- gateway read geometry accuracy - Chong Peng 02:21:10 3/21/15
(1)
- RASSI complaining with LU partitioning - Vérot 09:29:33 3/20/15
(3)
- PCM and point charge field - Jan 11:37:14 3/14/15
(0)
- CASPT2 iterations - Roser 15:32:50 3/11/15
(2)
- CASPT2 iterations - Roser 10:07:03 3/10/15
(1)
- units in molcas output - Athiya M Hanna 11:18:11 2/13/15
(1)
- Using old seward integrals in a calculation - Reece 16:01:04 2/10/15
(8)
- Molcas open file error - Chong Peng 18:41:56 2/09/15
(2)
- Frequencies using numerical gradients - Shachar Klaiman 16:03:35 2/01/15
(1)
- Molcas give segfault on mac Yosemite - Chong Peng 16:45:05 1/30/15
(1)
- gv and luscus - Shachar Klaiman 15:44:15 1/28/15
(1)
- CASPT2 convergence - Roser 16:36:28 1/12/15
(5)
- Rydberg orbitals from GENANO - Marcin Andrzejak 13:17:48 1/12/15
(2)
- DFT energy for a given MO set - Nicolas Suaud 00:59:49 12/12/14
(0)
- Root flipping in PCM /SA-CASSCF calculation - Stefano Crespi 17:41:57 12/10/14
(1)
- Y and Zr atom CASPT2/ANO-RCC - Hyungjun Kim 12:03:09 11/26/14
(4)
- RASSI - ABID 15:52:26 10/30/14
(1)
- Re: RASSI - Steven Vancoillie 13:02:15 1/09/15
(0)
- CASSCF Problems in orbital optimization - Roser 11:59:56 10/21/14
(1)
- Orientation of the molecule - Evgeniy 12:22:12 10/02/14
(3)
- sudden stop - rjj09 17:04:04 9/22/14
(1)
- RASSCF - ABID 12:51:28 9/07/14
(3)
- Re: RASSCF - Steven Vancoillie 13:06:57 1/09/15
(0)
- SCF - ABID 12:06:45 10/29/14
(1)
- Re: SCF - Steven Vancoillie 13:03:56 1/09/15
(0)
- MOLCAS vs. similar programs for calculating non-adiabatic couplings/Stark shifts - Samuel Markson 23:43:42 9/05/14
(1)
- THRESHOLD in SEWARD - Jesus Gonzalez Vazquez 12:27:54 9/03/14
(6)
- GASSCF - Vincenzo Carravetta 19:30:58 8/13/14
(1)
- Re: GASSCF - Vincenzo Carravetta 12:15:08 8/14/14
(0)
- For Molcas team!: problems with the contact e-mail address, molcas@molcas.org - Evgeniy 17:32:45 7/31/14
(1)
- RASSI - ABID 17:33:30 7/27/14
(1)
- PCM - Angelo 16:35:10 6/24/14
(0)
- Molcas run is stopped without any error - Tejas 13:12:24 6/10/14
(1)
- ECP from EMSL website - Max 16:13:21 6/06/14
(1)
- SEWARD failure - Tulika 13:35:08 6/05/14
(1)
- SEWARD failure - Tulika 13:29:18 6/05/14
(0)
- supsym - ABID 13:53:45 4/28/14
(1)
- Mulliken spin for CASSCF - Mihai Surducan 09:06:57 4/13/14
(3)
- static electric filed - ELTAHAWY 16:39:18 3/06/14
(1)
- Custom RI bases in MOLCAS, take 2 - Leon Freitag 11:41:25 3/05/14
(0)
- The job stopped without any error information - Dongwen Zhang 13:48:45 2/25/14
(1)
- MRCISD incosistency problem. - Dawid Grabarek 17:56:44 2/17/14
(1)
- MRCISD incosistency problem. - Dawid Grabarek 17:48:05 2/17/14
(0)
- negative ocupations numbers in a CASPT2 calculation (-1.06) - J.J 11:47:26 1/30/14
(1)
- Is MRCI possible with Cholesky??? - Evgeniy 19:31:32 1/21/14
(0)
- localisation - amr 23:50:17 1/04/14
(1)
- Z-matrix and SLAPAF - Dongwen Zhang 02:24:53 12/28/13
(1)
- Normalization of the molecular orbital coefficients involving symmetry in the calculation - José Jara 20:34:36 12/26/13
(1)
- Optimization problem - Dongwen Zhang 03:33:30 12/19/13
(0)
- RASSCF calculation not converging - Reece 12:00:32 12/05/13
(1)
- Convert .grid files to Gaussian cube files - Leon Freitag 15:35:32 12/03/13
(2)
- New version of freeglut corrupts GV - Valera Veryazov 13:35:50 11/25/13
(0)
- Spin populations from SpdOrb - Gerrit-Jan Linker 10:43:27 11/21/13
(0)
- MCLR convergence - Puja Goyal 22:08:45 11/15/13
(0)
- How can one prevent deleting MOs in SCF? - Evgeniy 14:20:30 11/14/13
(0)
- write a molden file for caspt2 or mrci calculation - José Jara 12:12:38 11/02/13
(2)
- THE AUTHUR OF THE MOLCAS MANUAL - Dongwen Zhang 09:16:01 10/25/13
(2)
- different basis sets for different hydrogen atoms? - Puja Goyal 02:38:40 10/25/13
(1)
- CAUTION: gfortran 4.8 - Valera Veryazov 22:33:52 10/17/13
(1)
- Seward I/O - dennis mueller 14:23:04 10/16/13
(7)
- RASSCF Calculation Error (more details) - Ghazal 15:22:51 10/15/13
(4)
- Correct energy for active orbitals in RASSCF calculations - Evgeniy 11:31:40 10/15/13
(2)
- RASSCF Calculation Error - Ghazal 17:46:14 10/11/13
(0)
- transition state calculation - Shabnam 23:46:44 10/08/13
(0)
- transition state calculation - Shabnam 23:08:05 10/08/13
(0)
- ZMAT - Dongwen Zhang 09:43:27 9/29/13
(0)
- RASSCF calculation stopped for memory error - Dongwen Zhang 13:04:38 9/26/13
(1)
- test message - Valera 13:09:48 9/25/13
(0)
- VIBROT - Jeff 17:35:31 9/23/13
(1)
- Re: VIBROT - Ignacio Fdez. Galván 11:17:12 10/26/13
(0)
- What does this note mean£¿ - Dongwen Zhang 03:12:24 9/10/13
(1)
- print of eigenvectors in mltctl.f - Ivan Cernusak 15:30:04 9/09/13
(0)
- CASSCF Calculation - Ghazal 11:21:30 9/04/13
(0)
- double-shell effect for transition metals - Dennis Mueller 13:11:04 8/02/13
(0)
- Molcas 7.8 - GCC 4.7.2, Open MPI 1.6.3, GA 5.1.1 - tests 045 and 046 fail on 2 CPU per 4 nodes. - Piotr Stuglik 14:29:24 7/22/13
(4)
- Need PBS script file - Yu Wang 06:14:00 7/15/13
(2)
- Molcas78 - GCC 4.8.1, MVAPICH2 1.9 - compilation error. - Piotr Stuglik 09:50:48 7/12/13
(4)
- FFPT in x, y directions - Geetha 09:06:12 7/12/13
(2)
- check.exe - what does it do? - Piotr Stuglik 14:26:11 7/10/13
(1)
- Molcas 7.8 over InfiniBand - problem with nodes - Piotr Stuglik 20:19:12 7/07/13
(4)
- MOLDEN_CMO - what is it? - Piotr Stuglik 13:16:01 7/05/13
(1)
- MRCI for H2 triplet - Roy Tan 08:20:03 7/05/13
(0)
- Molcas78 uses only one node. - Piotr Stuglik 12:52:34 7/04/13
(0)
- Molcas78 parallel installation failed. - Piotr Stuglik 11:53:00 7/02/13
(3)
- Stuck CASPT2 Calculation - Oscar 10:55:01 6/19/13
(5)
- MCL diverge - claudiu 11:08:24 6/12/13
(0)
- Vibrational Frequency - Dongwen Zhang 01:22:00 6/11/13
(0)
- Outputfile setting - Dongwen Zhang 13:47:40 6/07/13
(5)
- Missing molden output - Lorenzo 11:47:10 6/03/13
(3)
- ECP inline format - Fernando 11:24:02 5/08/13
(1)
- Frequency calculation - Marco 14:29:57 5/04/13
(0)
- running a RASSI calculation for Er mononuclear complexes - Saurabh Kumar Singh 13:02:29 5/04/13
(0)
- Spin population for CASPT2 - Oscar 19:57:40 4/15/13
(0)
- Are there analytical gradients for SCF with CD - Evgeniy 19:25:32 4/08/13
(1)
- Alter Active space orbitals not working? - Hung 01:19:06 3/19/13
(2)
- Which wavefunction do ESPF charges correspond to? - João 21:18:47 3/12/13
(1)
- Format normal mode displacements: output,UNSYM,freq.molden - Mireia 19:26:54 3/04/13
(0)
- Format normal mode displacements: output,UNSYM,freq.molden - Mireia 19:20:45 3/04/13
(0)
- ECP input error for MOLCAS7.8 - Ganglong Cui 15:09:52 3/04/13
(0)
- Problem with basis set. - Coralie Rateaud 10:40:30 3/04/13
(0)
- CASSCF virial ratio? - Andy Kerridge 18:08:40 2/22/13
(0)
- Getting the Slater determinants from the CSF configuration? - Jesús González-Vázquez 18:53:25 2/21/13
(6)
- On CASSCF partial optimization - Saumik Sen 12:42:32 1/29/13
(0)
- MEP - Angelo Giussani 12:12:34 1/25/13
(1)
- Re: MEP - Roland Lindh 15:12:44 1/25/13
(0)
- Switch off last_energy in SLAPAF - João 17:50:38 1/03/13
(3)
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