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Topic	Forum	Last post
1 EMPC keyword by andrewshyichuk	Running Calculations	2025-01-24 14:15:35 by andrewshyichuk
2 Workshop "Wavefunction methods for solid state matter (WFS-2025)" by valera	Announcements	2025-01-02 14:23:26 by valera
3 Tiny interatomic distances by andrewshyichuk	Running Calculations	2024-12-12 13:26:58 by andrewshyichuk
4 Molecular isotropic polarizability by es64	Running Calculations	2024-11-22 11:36:52 by es64
5 Error in single_aniso by Suva	Newbie Corner	2024-11-18 05:34:00 by Suva
6 Highly excited states NACs by Alessandro	Running Calculations	2024-11-13 16:20:42 by Alessandro
7 SCF, LOPROP and PRORbitals by andrewshyichuk	Running Calculations	2024-11-06 12:06:01 by andrewshyichuk
8 Dynamical weighting in RASSCF by andrewshyichuk	Running Calculations	2024-10-31 14:10:48 by andrewshyichuk
9 Gradient Convergence Issues in QM/MM Optimizations by GJC	Running Calculations	2024-10-23 14:10:55 by GJC
10 RASSI stops in the Spin-Orbit section by asauza	Running Calculations	2024-10-11 19:26:59 by asauza
11 Extracting full CI wavefunction from RASSCF by Michael	Running Calculations	2024-10-07 12:56:23 by Michael
12 analytical caspt2 gradient with nonzero IPEA shift by rozgonyit	Running Calculations	2024-10-03 11:52:14 by rozgonyit
13 DMRG-NEVPT2 extremely slow by azaichen	Running Calculations	2024-09-30 16:21:37 by azaichen
14 Dipole and Transition Dipole moments is origin independent? by Bhumika	Running Calculations	2024-08-27 21:26:26 by Bhumika
15 CASPT2 with analytical gradients by u2004376	Newbie Corner	2024-08-27 13:09:45 by u2004376
16 Supsym and hexs keyword for L-edge spectra by rishu	Newbie Corner	2024-08-23 16:30:00 by rishu
17 Workshop "Quantum Chemistry of Excited States" QCES-2024 by valera	Announcements	2024-07-29 09:47:27 by valera
18 Initial Density Matrix file in the module RHODYN by AndreCaro97	Running Calculations	2024-07-12 14:22:15 by AndreCaro97
19 Issue with vibrot Module in OpenMolcas by southgate	Newbie Corner	2024-07-10 05:08:18 by southgate
20 Error in CASSCF calculation is invoked by the RASSCF command by Lukhmanul Hakeem k	Running Calculations	2024-07-09 16:51:53 by Lukhmanul Hakeem k
21 Computing Diabatic Potential energy surfaces by gmahesh	Running Calculations	2024-07-09 12:24:59 by gmahesh
22 Precision of non-adiabatic couplings (NACs) by cuplmu	Running Calculations	2024-06-06 09:54:41 by cuplmu
23 Problem with (QD-)NEVPT2 combined with RICD or Cholesky decomposition by okd3	Running Calculations	2024-05-20 13:00:15 by okd3
24 roaming reaction (T1/S0)roam (S0/S1)roam (T1/S1)roam optimization by liurui	Running Calculations	2024-04-23 03:36:07 by liurui
25 How to use the SHIFT keyword in RASSI by Max.M.K.	Running Calculations	2024-04-10 14:07:30 by Max.M.K.
26 Non-adiabatic couplings -Convergence problem by shuyunZhang	Running Calculations	2024-04-10 05:03:18 by shuyunZhang
27 How to use mixed basis set in QM/MM calculations? by David	Running Calculations	2024-03-15 03:24:31 by David
28 A possible bug in RASSI resulting in divergent osc. strengths? by turnsek	Running Calculations	2024-02-29 15:02:57 by turnsek
29 RASSI from RASSCF calculations with different active spaces by josejc	Running Calculations	2024-02-19 19:58:58 by josejc
30 Non-zero return code by Kalpa	Running Calculations	2024-01-06 12:10:12 by Kalpa

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