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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
1 Zero occupation numbers found in (X)MS-CASPT2 SO states by jxzou	4	45	Today 06:35:17 by jxzou
2 CHEMPS2 natural orbitals and occupation by chburger	0	19	2025-09-10 08:18:53 by chburger
3 CASSCF INPUT ERROR by Amit Gharu	3	59	2025-09-09 10:57:13 by Ignacio
4 Assistance with RASSCF Optimization Using Floating Center by Lukhmanul Hakeem k	3	77	2025-09-08 08:25:13 by Ignacio
5 QM/MM calculations by Qi Sun	5	568	2025-09-02 07:37:43 by niko
6 memory issue in NAC calculation between T2 and T1 of a large molecule by PIjush Karak	4	220	2025-08-10 09:07:59 by PIjush Karak
7 Basis-set expansion between any orbital types by vkj	1	102	2025-08-07 07:30:30 by Ignacio
8 How to calculate more accurate atomic charges than Mulliken in Molcas? by David	2	187	2025-08-06 14:03:00 by vkj
9 Problem with converging Conical Intersection by angeloraymondrossi	2	129	2025-07-31 19:34:04 by angeloraymondrossi
10 Error: Did not find: Grad during crossing point search by jh2234	0	67	2025-07-29 11:05:14 by jh2234
11 Clarification on CASSCF Single-Point Energy Calculation for A″ State by Lukhmanul Hakeem k	1	165	2025-07-14 08:20:27 by Ignacio
12 Question about tracing reaction pathways through MECIs in OpenMolcas by liurui	0	128	2025-07-08 06:28:36 by liurui
13 Principle Supsym in RASSCF by Sihan Zhang	1	133	2025-07-04 09:20:21 by nikolay
14 Question about LOPROP output by Lorenzo	3	260	2025-06-30 09:58:45 by Lorenzo
15 Use and usefulness of polarizabilities in Xfield by andrewshyichuk	0	75	2025-06-29 10:54:49 by andrewshyichuk
16 RASSCF misbehaves depending on machine by andrewshyichuk	0	85	2025-06-25 13:38:28 by andrewshyichuk
17 SCF orbitals in Cs vs C1 symmetry: active space selection issue for CA by Lukhmanul Hakeem k	5	195	2025-06-24 22:04:28 by Lukhmanul Hakeem k
18 Help with Floating Center Diffuse Functions in OpenMolcas CASPT2 by Lukhmanul Hakeem k	4	165	2025-06-20 13:18:10 by Lukhmanul Hakeem k
19 Run pymolcas without validation? by andrewshyichuk	2	118	2025-06-18 10:07:18 by andrewshyichuk
20 Request help about S0/Sn MECIs? by liurui	1	129	2025-06-13 18:40:27 by Ignacio
21 Moved: [SOLVED] installation problem by PIjush Karak	-	-	- - -
22 Error showing that basis set does not exixt. by Anjana@98	1	104	2025-06-11 22:28:20 by Ignacio
23 ECP basis use for Au atom by PIjush Karak	0	194	2025-06-11 21:17:50 by PIjush Karak
24 Calculating kinetic energies for excited states by jak1234	0	93	2025-06-10 21:08:39 by jak1234
25 Moved: CASSCF spin densities for Luscus visualization by karney	-	-	- - -
26 Moved: problem with WFA program by Ofer	-	-	- - -
27 Spin-Orbital Coupling in RASSI by Sihan Zhang	0	135	2025-05-23 23:38:44 by Sihan Zhang
28 Slater Determinant (printed with PRSD) sign convention by FrancescoSegatta	1	793	2025-05-22 13:13:07 by Ignacio
29 RASSI based on GASSCF by Sihan Zhang	1	104	2025-05-21 07:47:50 by Ignacio
30 RASSI Dipole Transition Intensity by Sihan Zhang	4	237	2025-05-19 12:07:12 by Sihan Zhang

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» Running Calculations

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