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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
151 Physical significance of SO-RASSI Transitions? by dchamb61	3	333	2023-01-12 12:44:24 by Ignacio
152 Invalid memory reference in MCLR by wangenau	0	274	2023-01-09 11:56:30 by wangenau
153 [SOLVED] Differences in Results When Z-Matrix Is Used by kaufold.b	2	433	2023-01-05 21:16:12 by kaufold.b
154 Weird error with no apparent reason in RASSCF by andrewshyichuk	0	281	2022-12-22 21:27:12 by andrewshyichuk
155 Dyson norm by ireneconti	0	219	2022-12-20 15:48:28 by ireneconti
156 About molden file: spherical d function to cartesian d function by jiang663	0	255	2022-12-16 14:41:52 by jiang663
157 How to calculate frequency in CMS-PDFT calculation by jwyang	2	2,557	2022-12-03 10:20:43 by jwyang
158 Loop failure by zz	6	665	2022-11-29 20:38:50 by valera
159 Error reading wave function file result by zz	0	251	2022-11-21 15:28:50 by zz
160 [SOLVED] Floating point exception error occurs when calculating RASSCF by jwyang	2	910	2022-11-21 14:33:14 by jwyang
161 Calculating spin-orbit coupling matrix elements with solvent effects by XiaolinLiu	0	289	2022-11-15 07:35:59 by XiaolinLiu
162 Potential energy of 1-el density with external charges by vkj	1	268	2022-10-27 15:08:42 by Ignacio
163 [SOLVED]Identifying symmetry using z-matrix by zz	7	597	2022-10-27 13:17:35 by zz
164 [SOLVED] ANO-RCC-VTZP and memory issues by Max.M.K.	4	822	2022-10-10 16:27:47 by Max.M.K.
165 [SOLVED] SCF PCM Error by jamesagreen	1	674	2022-10-03 15:05:22 by Ignacio
166 QM/MM dynamics by David	1	332	2022-09-26 16:24:31 by niko
167 Error in restart NAMD calculations using dyn file by DAdrion	1	436	2022-09-23 08:29:09 by Ignacio
168 RMS-CASPT2 Calculation by chemmsc2010	2	504	2022-09-20 09:22:39 by chemmsc2010
169 Speed up MCLR calculation by PIjush Karak	1	380	2022-09-15 16:37:14 by Ignacio
170 Ti-atom, d2-case by cymantren	1	403	2022-09-15 08:10:20 by Ignacio
171 Non-Adiabatic Molecular Dynamics Considering Triplets by dchamb61	2	588	2022-09-13 17:29:59 by dchamb61
172 About RASSCF in relaxed scan, relaxed scan itself and copy files by jiang663	1	428	2022-09-02 08:28:58 by Ignacio
173 Gradients along point charges by JakobS	4	915	2022-08-20 15:44:15 by JakobS
174 Issue Alter orbital in RASSCF by timothe33	2	526	2022-08-12 13:57:39 by timothe33
175 [SOLVED] Error in non-adiabatic coupling calculation by DAdrion	2	566	2022-08-08 18:43:38 by DAdrion
176 Freezing CI vectors in CASSCF calculation from input JOBIPH by vkj	1	352	2022-07-28 08:06:53 by chipmunk
177 ERROR: Making explicit Hamiltonian failed by chipmunk	7	2,112	2022-07-12 04:07:14 by chipmunk
178 Solvent treatment in MC-PDFT calculations by chipmunk	1	401	2022-07-09 10:14:26 by chipmunk
179 [SOLVED] Spin-orbit coupling between siglet and triplet states by maheshg	6	17,768	2022-07-08 09:13:01 by chipmunk
180 Add new basis set to Openmolcas by aldo_morterac	3	2,109	2022-07-07 09:27:35 by chipmunk

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» Running Calculations

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