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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
151 [SOLVED]Identifying symmetry using z-matrix by zz	7	507	2022-10-27 13:17:35 by zz
152 [SOLVED] ANO-RCC-VTZP and memory issues by Max.M.K.	4	758	2022-10-10 16:27:47 by Max.M.K.
153 [SOLVED] SCF PCM Error by jamesagreen	1	603	2022-10-03 15:05:22 by Ignacio
154 QM/MM dynamics by David	1	306	2022-09-26 16:24:31 by niko
155 Error in restart NAMD calculations using dyn file by DAdrion	1	375	2022-09-23 08:29:09 by Ignacio
156 RMS-CASPT2 Calculation by chemmsc2010	2	443	2022-09-20 09:22:39 by chemmsc2010
157 Speed up MCLR calculation by PIjush Karak	1	340	2022-09-15 16:37:14 by Ignacio
158 Ti-atom, d2-case by cymantren	1	351	2022-09-15 08:10:20 by Ignacio
159 Non-Adiabatic Molecular Dynamics Considering Triplets by dchamb61	2	523	2022-09-13 17:29:59 by dchamb61
160 About RASSCF in relaxed scan, relaxed scan itself and copy files by jiang663	1	370	2022-09-02 08:28:58 by Ignacio
161 Gradients along point charges by JakobS	4	822	2022-08-20 15:44:15 by JakobS
162 Issue Alter orbital in RASSCF by timothe33	2	474	2022-08-12 13:57:39 by timothe33
163 [SOLVED] Error in non-adiabatic coupling calculation by DAdrion	2	513	2022-08-08 18:43:38 by DAdrion
164 Freezing CI vectors in CASSCF calculation from input JOBIPH by vkj	1	319	2022-07-28 08:06:53 by chipmunk
165 ERROR: Making explicit Hamiltonian failed by chipmunk	7	1,891	2022-07-12 04:07:14 by chipmunk
166 Solvent treatment in MC-PDFT calculations by chipmunk	1	367	2022-07-09 10:14:26 by chipmunk
167 [SOLVED] Spin-orbit coupling between siglet and triplet states by maheshg	6	17,566	2022-07-08 09:13:01 by chipmunk
168 Add new basis set to Openmolcas by aldo_morterac	3	2,012	2022-07-07 09:27:35 by chipmunk
169 Problem in verifying calculations in openmolcas by Kalpa	5	1,792	2022-07-05 07:54:50 by Kalpa
170 Problem RASSI Disk Full by rmarchal1	1	550	2022-06-30 13:26:08 by Ignacio
171 nonadiabatic coupling is mass weighetd or not by PIjush Karak	2	470	2022-06-14 09:30:05 by PIjush Karak
172 About scanning in different coordinate and file saving by jiang663	1	746	2022-06-14 08:03:19 by Ignacio
173 SOC calculation by David	1	653	2022-06-13 09:01:17 by Ignacio
174 [SOLVED] Geometry optimization - SLAPAF: "Error in Int2Car" by PabloR0	2	675	2022-05-30 09:47:34 by PabloR0
175 How to alter an n orbitals to active space? by xyin	4	1,106	2022-05-27 12:42:36 by lijingbai2009
176 How to solve the low Reference weight？ by xyin	2	786	2022-05-26 03:27:10 by xyin
177 Compute the gradient contribution over a specific dihedral by alejandro	0	359	2022-05-25 18:51:31 by alejandro
178 I/O error in MS-RASPT2 calculation by kaoru	1	652	2022-05-19 08:23:51 by Ignacio
179 Nonadiabatic coupling calculation using CASSCF and CASPT2 method by PIjush Karak	4	930	2022-05-19 05:02:23 by PIjush Karak
180 DMRG - MPSSI bug by laumot	0	384	2022-05-13 22:34:06 by laumot

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» Running Calculations

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