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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
181 Dyson norm by ireneconti	0	259	2022-12-20 15:48:28 by ireneconti
182 About molden file: spherical d function to cartesian d function by jiang663	0	297	2022-12-16 14:41:52 by jiang663
183 How to calculate frequency in CMS-PDFT calculation by jwyang	2	2,632	2022-12-03 10:20:43 by jwyang
184 Loop failure by zz	6	804	2022-11-29 20:38:50 by valera
185 Error reading wave function file result by zz	0	289	2022-11-21 15:28:50 by zz
186 [SOLVED] Floating point exception error occurs when calculating RASSCF by jwyang	2	1,030	2022-11-21 14:33:14 by jwyang
187 Calculating spin-orbit coupling matrix elements with solvent effects by XiaolinLiu	0	354	2022-11-15 07:35:59 by XiaolinLiu
188 Potential energy of 1-el density with external charges by vkj	1	315	2022-10-27 15:08:42 by Ignacio
189 [SOLVED]Identifying symmetry using z-matrix by zz	7	741	2022-10-27 13:17:35 by zz
190 [SOLVED] ANO-RCC-VTZP and memory issues by Max.M.K.	4	937	2022-10-10 16:27:47 by Max.M.K.
191 [SOLVED] SCF PCM Error by jamesagreen	1	775	2022-10-03 15:05:22 by Ignacio
192 QM/MM dynamics by David	1	393	2022-09-26 16:24:31 by niko
193 Error in restart NAMD calculations using dyn file by DAdrion	1	514	2022-09-23 08:29:09 by Ignacio
194 RMS-CASPT2 Calculation by chemmsc2010	2	582	2022-09-20 09:22:39 by chemmsc2010
195 Speed up MCLR calculation by PIjush Karak	1	442	2022-09-15 16:37:14 by Ignacio
196 Ti-atom, d2-case by cymantren	1	473	2022-09-15 08:10:20 by Ignacio
197 Non-Adiabatic Molecular Dynamics Considering Triplets by dchamb61	2	705	2022-09-13 17:29:59 by dchamb61
198 About RASSCF in relaxed scan, relaxed scan itself and copy files by jiang663	1	546	2022-09-02 08:28:58 by Ignacio
199 Gradients along point charges by JakobS	4	1,044	2022-08-20 15:44:15 by JakobS
200 Issue Alter orbital in RASSCF by timothe33	2	593	2022-08-12 13:57:39 by timothe33
201 [SOLVED] Error in non-adiabatic coupling calculation by DAdrion	2	649	2022-08-08 18:43:38 by DAdrion
202 Freezing CI vectors in CASSCF calculation from input JOBIPH by vkj	1	388	2022-07-28 08:06:53 by chipmunk
203 ERROR: Making explicit Hamiltonian failed by chipmunk	7	2,397	2022-07-12 04:07:14 by chipmunk
204 Solvent treatment in MC-PDFT calculations by chipmunk	1	438	2022-07-09 10:14:26 by chipmunk
205 [SOLVED] Spin-orbit coupling between siglet and triplet states by maheshg	6	18,038	2022-07-08 09:13:01 by chipmunk
206 Add new basis set to Openmolcas by aldo_morterac	3	2,262	2022-07-07 09:27:35 by chipmunk
207 Problem in verifying calculations in openmolcas by Kalpa	5	2,247	2022-07-05 07:54:50 by Kalpa
208 Problem RASSI Disk Full by rmarchal1	1	665	2022-06-30 13:26:08 by Ignacio
209 nonadiabatic coupling is mass weighetd or not by PIjush Karak	2	573	2022-06-14 09:30:05 by PIjush Karak
210 About scanning in different coordinate and file saving by jiang663	1	900	2022-06-14 08:03:19 by Ignacio

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» Running Calculations

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