Molcas Forum

Support and discussions for Molcas and OpenMolcas users and developers

You are not logged in.

Topics: Active | Unanswered

Announcement

Welcome to the Molcas forum.

Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!

You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".

Index
» Running Calculations

Pages: Previous 1 2 3 4 … 22 Next

Running Calculations

Topic	Replies	Views	Last post
31 RAES for symmetric molecules by muchovae	0	113	2025-05-14 13:55:42 by muchovae
32 Combining RasOrb Files for Dimer Systems by shuo	3	190	2025-05-07 10:37:57 by Ignacio
33 SCF does not do zero-iteration calculation - a bug maybe? by andrewshyichuk	0	94	2025-04-29 13:12:15 by andrewshyichuk
34 Request help about EMIL input error? by liurui	2	168	2025-04-25 13:23:05 by liurui
35 Molcas inline base group by lwang	1	172	2025-04-25 10:06:50 by Ignacio
36 XMS-/RMS-CASPT2 dipole moment calculation by chemmsc2010	2	175	2025-04-22 10:58:52 by chemmsc2010
37 How to follow the root in the PCM CASSCF optimization calculation by lwang	1	203	2025-04-22 10:52:17 by Ignacio
38 Odd behaviour of embedding AIMPs by andrewshyichuk	0	94	2025-04-18 19:09:19 by andrewshyichuk
39 The MCLR setting parameter does not work by lwang	0	118	2025-04-17 03:28:51 by lwang
40 CASSCF optimizes track reading issues by lwang	0	127	2025-04-11 13:35:36 by lwang
41 Compile run CASPT2 error in parallel by lwang	0	160	2025-04-08 12:03:02 by lwang
42 Swap track error using the keyword ALTEr by lwang	5	1,056	2025-04-01 14:35:03 by Ignacio
43 Analytical gradient with cholesky decomposition by lwang	3	221	2025-03-20 13:17:49 by Ignacio
44 Error with Mckinley for SA-RASSCF excited state by Alessandro	0	228	2025-03-03 12:15:15 by Alessandro
45 Problem in run QM/MM with GROMACS by RE_DRC	0	132	2025-02-20 07:45:53 by RE_DRC
46 QN activation threshold? by andrewshyichuk	0	129	2025-02-13 12:13:10 by andrewshyichuk
47 No pseudospin Hamiltonians will be computed by IbteshamIITH	0	131	2025-02-10 15:21:56 by IbteshamIITH
48 Error running McKinley in SA-RAS by emar	3	259	2025-01-29 16:25:15 by Ignacio
49 Cannot change contraction in Stuttgart ECP by andrewshyichuk	4	293	2025-01-24 17:57:06 by andrewshyichuk
50 EMPC keyword by andrewshyichuk	0	115	2025-01-24 14:15:35 by andrewshyichuk
51 Get highly anisotropic crystal field solution for Gd3+ by Amber	1	152	2025-01-24 06:34:47 by Amber
52 How do I optimize primitives? by andrewshyichuk	1	878	2025-01-02 14:26:19 by valera
53 Slapaf and me cannot agree on things. by andrewshyichuk	2	316	2024-12-31 12:31:53 by andrewshyichuk
54 SS/MS-CASPT2 gradients and NACs (Clarification) by vkj	1	337	2024-12-20 17:19:31 by matthew-hennefarth
55 transition state OPT job converged but has 2 imaginary frequencies by ABQTrap	1	718	2024-12-20 17:11:42 by matthew-hennefarth
56 Tiny interatomic distances by andrewshyichuk	0	172	2024-12-12 13:26:58 by andrewshyichuk
57 Molecular isotropic polarizability by es64	0	209	2024-11-22 11:36:52 by es64
58 Frequency calculations at MECP by Nuno	1	215	2024-11-14 13:28:56 by Ignacio
59 Highly excited states NACs by Alessandro	0	193	2024-11-13 16:20:42 by Alessandro
60 Numerical gradient failing after RASSCF/CASPT2 by mjr0463	1	342	2024-11-13 12:00:01 by Ignacio

Pages: Previous 1 2 3 4 … 22 Next

Index
» Running Calculations

Links: OpenMolcas | Molcas | Manual | Facebook

Board footer

Atom forum feed

Last refresh: Today 14:57:29