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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
1 Error running McKinley in SA-RAS by emar	3	46	2025-01-29 16:25:15 by Ignacio
2 Cannot change contraction in Stuttgart ECP by andrewshyichuk	4	72	2025-01-24 17:57:06 by andrewshyichuk
3 EMPC keyword by andrewshyichuk	0	19	2025-01-24 14:15:35 by andrewshyichuk
4 Get highly anisotropic crystal field solution for Gd3+ by Amber	1	35	2025-01-24 06:34:47 by Amber
5 How do I optimize primitives? by andrewshyichuk	1	763	2025-01-02 14:26:19 by valera
6 Slapaf and me cannot agree on things. by andrewshyichuk	2	185	2024-12-31 12:31:53 by andrewshyichuk
7 SS/MS-CASPT2 gradients and NACs (Clarification) by vkj	1	101	2024-12-20 17:19:31 by matthew-hennefarth
8 transition state OPT job converged but has 2 imaginary frequencies by ABQTrap	1	92	2024-12-20 17:11:42 by matthew-hennefarth
9 Tiny interatomic distances by andrewshyichuk	0	52	2024-12-12 13:26:58 by andrewshyichuk
10 Molecular isotropic polarizability by es64	0	60	2024-11-22 11:36:52 by es64
11 Frequency calculations at MECP by Nuno	1	98	2024-11-14 13:28:56 by Ignacio
12 Highly excited states NACs by Alessandro	0	62	2024-11-13 16:20:42 by Alessandro
13 Numerical gradient failing after RASSCF/CASPT2 by mjr0463	1	167	2024-11-13 12:00:01 by Ignacio
14 Issue with Printing CMS-PDFT Analytical Gradients and NACs Together by emiranda	1	124	2024-11-10 18:12:49 by matthew-hennefarth
15 Discrepancies in CMS-PDFT Gradients Compared to CASPT2 by emiranda	3	157	2024-11-10 17:28:37 by matthew-hennefarth
16 Different treatment of AMFI for RASSI by taras	4	186	2024-11-07 22:20:47 by taras
17 SCF, LOPROP and PRORbitals by andrewshyichuk	0	59	2024-11-06 12:06:01 by andrewshyichuk
18 Bad length in grads file by 1sVishnu_sk	1	85	2024-11-04 14:13:02 by Ignacio
19 Internal Coordinates in Slapaf by 1sVishnu_sk	1	80	2024-11-04 13:43:27 by Ignacio
20 Dynamical weighting in RASSCF by andrewshyichuk	0	62	2024-10-31 14:10:48 by andrewshyichuk
21 Bug in RASSI with h5 files and states energies switching by luca	2	129	2024-10-25 15:23:44 by luca
22 Gradient Convergence Issues in QM/MM Optimizations by GJC	0	79	2024-10-23 14:10:55 by GJC
23 Abend in RdBsl:No CGTO basis set provided in basis label by rids	5	148	2024-10-21 11:41:40 by Ignacio
24 Adenine in aqueous solvents RASSCF optimization does not converge by lwang	1	109	2024-10-16 09:59:34 by andrewshyichuk
25 state-specific CASSCF opt structure rely on state number of SA(CIROOT) by ABQTrap	2	125	2024-10-15 13:11:52 by ABQTrap
26 AO overlap between different geometries by Alessandro	2	101	2024-10-14 09:12:27 by Alessandro
27 RASSI stops in the Spin-Orbit section by asauza	0	110	2024-10-11 19:26:59 by asauza
28 CIH5 keyword in RASSI not working by Alessandro	1	100	2024-10-08 14:40:51 by Ignacio
29 RASSI module with GASSCF by emilioerc	1	504	2024-10-07 19:43:41 by azaichen
30 Extracting full CI wavefunction from RASSCF by Michael	0	83	2024-10-07 12:56:23 by Michael

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Index
» Running Calculations

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