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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
1 CASSCF optimizes track reading issues by lwang	0	36	2025-04-11 13:35:36 by lwang
2 Compile run CASPT2 error in parallel by lwang	0	30	2025-04-08 12:03:02 by lwang
3 Swap track error using the keyword ALTEr by lwang	5	102	2025-04-01 14:35:03 by Ignacio
4 Analytical gradient with cholesky decomposition by lwang	3	78	2025-03-20 13:17:49 by Ignacio
5 Error with Mckinley for SA-RASSCF excited state by Alessandro	0	126	2025-03-03 12:15:15 by Alessandro
6 Problem in run QM/MM with GROMACS by RE_DRC	0	59	2025-02-20 07:45:53 by RE_DRC
7 QN activation threshold? by andrewshyichuk	0	76	2025-02-13 12:13:10 by andrewshyichuk
8 No pseudospin Hamiltonians will be computed by IbteshamIITH	0	75	2025-02-10 15:21:56 by IbteshamIITH
9 Error running McKinley in SA-RAS by emar	3	122	2025-01-29 16:25:15 by Ignacio
10 Cannot change contraction in Stuttgart ECP by andrewshyichuk	4	128	2025-01-24 17:57:06 by andrewshyichuk
11 EMPC keyword by andrewshyichuk	0	47	2025-01-24 14:15:35 by andrewshyichuk
12 Get highly anisotropic crystal field solution for Gd3+ by Amber	1	77	2025-01-24 06:34:47 by Amber
13 How do I optimize primitives? by andrewshyichuk	1	797	2025-01-02 14:26:19 by valera
14 Slapaf and me cannot agree on things. by andrewshyichuk	2	223	2024-12-31 12:31:53 by andrewshyichuk
15 SS/MS-CASPT2 gradients and NACs (Clarification) by vkj	1	193	2024-12-20 17:19:31 by matthew-hennefarth
16 transition state OPT job converged but has 2 imaginary frequencies by ABQTrap	1	172	2024-12-20 17:11:42 by matthew-hennefarth
17 Tiny interatomic distances by andrewshyichuk	0	94	2024-12-12 13:26:58 by andrewshyichuk
18 Molecular isotropic polarizability by es64	0	93	2024-11-22 11:36:52 by es64
19 Frequency calculations at MECP by Nuno	1	130	2024-11-14 13:28:56 by Ignacio
20 Highly excited states NACs by Alessandro	0	97	2024-11-13 16:20:42 by Alessandro
21 Numerical gradient failing after RASSCF/CASPT2 by mjr0463	1	235	2024-11-13 12:00:01 by Ignacio
22 Issue with Printing CMS-PDFT Analytical Gradients and NACs Together by emiranda	1	165	2024-11-10 18:12:49 by matthew-hennefarth
23 Discrepancies in CMS-PDFT Gradients Compared to CASPT2 by emiranda	3	227	2024-11-10 17:28:37 by matthew-hennefarth
24 Different treatment of AMFI for RASSI by taras	4	269	2024-11-07 22:20:47 by taras
25 SCF, LOPROP and PRORbitals by andrewshyichuk	0	90	2024-11-06 12:06:01 by andrewshyichuk
26 Bad length in grads file by 1sVishnu_sk	1	118	2024-11-04 14:13:02 by Ignacio
27 Internal Coordinates in Slapaf by 1sVishnu_sk	1	111	2024-11-04 13:43:27 by Ignacio
28 Dynamical weighting in RASSCF by andrewshyichuk	0	95	2024-10-31 14:10:48 by andrewshyichuk
29 Bug in RASSI with h5 files and states energies switching by luca	2	188	2024-10-25 15:23:44 by luca
30 Gradient Convergence Issues in QM/MM Optimizations by GJC	0	129	2024-10-23 14:10:55 by GJC

Pages: 1 2 3 … 21 Next

Index
» Running Calculations

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