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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
61 Numerical gradient failing after RASSCF/CASPT2 by mjr0463	1	344	2024-11-13 12:00:01 by Ignacio
62 Issue with Printing CMS-PDFT Analytical Gradients and NACs Together by emiranda	1	266	2024-11-10 18:12:49 by matthew-hennefarth
63 Discrepancies in CMS-PDFT Gradients Compared to CASPT2 by emiranda	3	419	2024-11-10 17:28:37 by matthew-hennefarth
64 Different treatment of AMFI for RASSI by taras	4	490	2024-11-07 22:20:47 by taras
65 SCF, LOPROP and PRORbitals by andrewshyichuk	0	156	2024-11-06 12:06:01 by andrewshyichuk
66 Bad length in grads file by 1sVishnu_sk	1	197	2024-11-04 14:13:02 by Ignacio
67 Internal Coordinates in Slapaf by 1sVishnu_sk	1	209	2024-11-04 13:43:27 by Ignacio
68 Dynamical weighting in RASSCF by andrewshyichuk	0	165	2024-10-31 14:10:48 by andrewshyichuk
69 Bug in RASSI with h5 files and states energies switching by luca	2	1,072	2024-10-25 15:23:44 by luca
70 Gradient Convergence Issues in QM/MM Optimizations by GJC	0	224	2024-10-23 14:10:55 by GJC
71 Abend in RdBsl:No CGTO basis set provided in basis label by rids	5	358	2024-10-21 11:41:40 by Ignacio
72 Adenine in aqueous solvents RASSCF optimization does not converge by lwang	1	242	2024-10-16 09:59:34 by andrewshyichuk
73 state-specific CASSCF opt structure rely on state number of SA(CIROOT) by ABQTrap	2	377	2024-10-15 13:11:52 by ABQTrap
74 AO overlap between different geometries by Alessandro	2	241	2024-10-14 09:12:27 by Alessandro
75 RASSI stops in the Spin-Orbit section by asauza	0	247	2024-10-11 19:26:59 by asauza
76 CIH5 keyword in RASSI not working by Alessandro	1	205	2024-10-08 14:40:51 by Ignacio
77 RASSI module with GASSCF by emilioerc	1	644	2024-10-07 19:43:41 by azaichen
78 Extracting full CI wavefunction from RASSCF by Michael	0	185	2024-10-07 12:56:23 by Michael
79 analytical caspt2 gradient with nonzero IPEA shift by rozgonyit	0	301	2024-10-03 11:52:14 by rozgonyit
80 The SADREF keyword confusion by vkj	3	661	2024-10-01 14:45:51 by Ignacio
81 SLAPAF keywords for MCKINLEY (and general invoked module keywording) by andrewshyichuk	4	340	2024-09-30 21:33:22 by andrewshyichuk
82 DMRG-NEVPT2 extremely slow by azaichen	0	199	2024-09-30 16:21:37 by azaichen
83 Too many imaginary frequencies (and a potential bug?) by andrewshyichuk	2	388	2024-09-30 14:20:18 by andrewshyichuk
84 RASSCF Non adiabatic couplings ERROR by Alessandro	4	361	2024-09-26 16:27:24 by Ignacio
85 SA-RASSCF molecular dymanics by andrewshyichuk	3	364	2024-09-24 15:29:59 by andrewshyichuk
86 MCPDFT combined with RASSI by sruta	3	646	2024-09-24 13:42:15 by Ignacio
87 Consistency check of frequency calculations by Okko	5	766	2024-09-23 08:10:06 by Ignacio
88 Dipole moment by Bhumika	3	283	2024-09-20 07:58:26 by Ignacio
89 Dipole and Transition Dipole moments is origin independent? by Bhumika	0	272	2024-08-27 21:26:26 by Bhumika
90 NTO calculations input by Qi Sun	1	445	2024-08-27 08:34:24 by Ignacio

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» Running Calculations

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