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Topic	Forum	Last post
1 CASSCF optimizes track reading issues by lwang	Running Calculations	2025-04-11 13:35:36 by lwang
2 Compile run CASPT2 error in parallel by lwang	Running Calculations	2025-04-08 12:03:02 by lwang
3 Electric field gradient by pathirage	Newbie Corner	2025-04-07 20:12:20 by pathirage
4 The electronic state is deflected when calculating the Caspt2 energy by lwang	Newbie Corner	2025-03-27 04:51:57 by lwang
5 PhD position available by valera	Announcements	2025-03-15 16:20:40 by valera
6 Error with Mckinley for SA-RASSCF excited state by Alessandro	Running Calculations	2025-03-03 12:15:15 by Alessandro
7 Problem in run QM/MM with GROMACS by RE_DRC	Running Calculations	2025-02-20 07:45:53 by RE_DRC
8 QN activation threshold? by andrewshyichuk	Running Calculations	2025-02-13 12:13:10 by andrewshyichuk
9 No pseudospin Hamiltonians will be computed by IbteshamIITH	Running Calculations	2025-02-10 15:21:56 by IbteshamIITH
10 EMPC keyword by andrewshyichuk	Running Calculations	2025-01-24 14:15:35 by andrewshyichuk
11 Workshop "Wavefunction methods for solid state matter (WFS-2025)" by valera	Announcements	2025-01-02 14:23:26 by valera
12 Tiny interatomic distances by andrewshyichuk	Running Calculations	2024-12-12 13:26:58 by andrewshyichuk
13 Molecular isotropic polarizability by es64	Running Calculations	2024-11-22 11:36:52 by es64
14 Error in single_aniso by Suva	Newbie Corner	2024-11-18 05:34:00 by Suva
15 Highly excited states NACs by Alessandro	Running Calculations	2024-11-13 16:20:42 by Alessandro
16 SCF, LOPROP and PRORbitals by andrewshyichuk	Running Calculations	2024-11-06 12:06:01 by andrewshyichuk
17 Dynamical weighting in RASSCF by andrewshyichuk	Running Calculations	2024-10-31 14:10:48 by andrewshyichuk
18 Gradient Convergence Issues in QM/MM Optimizations by GJC	Running Calculations	2024-10-23 14:10:55 by GJC
19 RASSI stops in the Spin-Orbit section by asauza	Running Calculations	2024-10-11 19:26:59 by asauza
20 Extracting full CI wavefunction from RASSCF by Michael	Running Calculations	2024-10-07 12:56:23 by Michael
21 analytical caspt2 gradient with nonzero IPEA shift by rozgonyit	Running Calculations	2024-10-03 11:52:14 by rozgonyit
22 DMRG-NEVPT2 extremely slow by azaichen	Running Calculations	2024-09-30 16:21:37 by azaichen
23 Dipole and Transition Dipole moments is origin independent? by Bhumika	Running Calculations	2024-08-27 21:26:26 by Bhumika
24 CASPT2 with analytical gradients by u2004376	Newbie Corner	2024-08-27 13:09:45 by u2004376
25 Supsym and hexs keyword for L-edge spectra by rishu	Newbie Corner	2024-08-23 16:30:00 by rishu
26 Workshop "Quantum Chemistry of Excited States" QCES-2024 by valera	Announcements	2024-07-29 09:47:27 by valera
27 Initial Density Matrix file in the module RHODYN by AndreCaro97	Running Calculations	2024-07-12 14:22:15 by AndreCaro97
28 Issue with vibrot Module in OpenMolcas by southgate	Newbie Corner	2024-07-10 05:08:18 by southgate
29 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
30 Computing Diabatic Potential energy surfaces by gmahesh	Running Calculations	2024-07-09 12:24:59 by gmahesh

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