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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
181 IEEE_UNDERFLOW_FLAG IEEE_DENORMAL by Kalpa	2	479	2023-02-06 10:05:12 by Kalpa
182 RASSI on CASPT2 - HEFF reads RASSCF energies for SS-CASPT2 by danielreta	9	869	2023-02-01 16:12:36 by danielreta
183 Dispersion corrections for CASSCF calculations by DAdrion	0	303	2023-01-25 20:19:35 by DAdrion
184 Resume Frequency Calculation by Atsjo	0	271	2023-01-14 12:27:03 by Atsjo
185 Physical significance of SO-RASSI Transitions? by dchamb61	3	445	2023-01-12 12:44:24 by Ignacio
186 Invalid memory reference in MCLR by wangenau	0	358	2023-01-09 11:56:30 by wangenau
187 [SOLVED] Differences in Results When Z-Matrix Is Used by kaufold.b	2	545	2023-01-05 21:16:12 by kaufold.b
188 Weird error with no apparent reason in RASSCF by andrewshyichuk	0	329	2022-12-22 21:27:12 by andrewshyichuk
189 Dyson norm by ireneconti	0	283	2022-12-20 15:48:28 by ireneconti
190 About molden file: spherical d function to cartesian d function by jiang663	0	340	2022-12-16 14:41:52 by jiang663
191 How to calculate frequency in CMS-PDFT calculation by jwyang	2	2,680	2022-12-03 10:20:43 by jwyang
192 Loop failure by zz	6	878	2022-11-29 20:38:50 by valera
193 Error reading wave function file result by zz	0	311	2022-11-21 15:28:50 by zz
194 [SOLVED] Floating point exception error occurs when calculating RASSCF by jwyang	2	1,095	2022-11-21 14:33:14 by jwyang
195 Calculating spin-orbit coupling matrix elements with solvent effects by XiaolinLiu	0	390	2022-11-15 07:35:59 by XiaolinLiu
196 Potential energy of 1-el density with external charges by vkj	1	342	2022-10-27 15:08:42 by Ignacio
197 [SOLVED]Identifying symmetry using z-matrix by zz	7	814	2022-10-27 13:17:35 by zz
198 [SOLVED] ANO-RCC-VTZP and memory issues by Max.M.K.	4	1,018	2022-10-10 16:27:47 by Max.M.K.
199 [SOLVED] SCF PCM Error by jamesagreen	1	834	2022-10-03 15:05:22 by Ignacio
200 QM/MM dynamics by David	1	418	2022-09-26 16:24:31 by niko
201 Error in restart NAMD calculations using dyn file by DAdrion	1	565	2022-09-23 08:29:09 by Ignacio
202 RMS-CASPT2 Calculation by chemmsc2010	2	637	2022-09-20 09:22:39 by chemmsc2010
203 Speed up MCLR calculation by PIjush Karak	1	472	2022-09-15 16:37:14 by Ignacio
204 Ti-atom, d2-case by cymantren	1	518	2022-09-15 08:10:20 by Ignacio
205 Non-Adiabatic Molecular Dynamics Considering Triplets by dchamb61	2	781	2022-09-13 17:29:59 by dchamb61
206 About RASSCF in relaxed scan, relaxed scan itself and copy files by jiang663	1	607	2022-09-02 08:28:58 by Ignacio
207 Gradients along point charges by JakobS	4	1,144	2022-08-20 15:44:15 by JakobS
208 Issue Alter orbital in RASSCF by timothe33	2	656	2022-08-12 13:57:39 by timothe33
209 [SOLVED] Error in non-adiabatic coupling calculation by DAdrion	2	686	2022-08-08 18:43:38 by DAdrion
210 Freezing CI vectors in CASSCF calculation from input JOBIPH by vkj	1	414	2022-07-28 08:06:53 by chipmunk

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» Running Calculations

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