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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
211 Unable to create ANISOINPUT file in SINGLE_ANISO calculation by patrashantigopal@gmail.co	0	610	2022-01-03 13:27:38 by patrashantigopal@gmail.co
212 EMSL-Basis-set by cymantren	1	900	2021-12-29 12:17:44 by Ignacio
213 QM/MM Calculation with Tinker by venchint	0	639	2021-12-27 21:17:33 by venchint
214 Error in RASSCF by Mukesh	8	2,573	2021-12-22 18:43:26 by patrashantigopal@gmail.co
215 Calculate difference between Luscus files by moev96	2	545	2021-12-17 08:32:00 by moev96
216 Restarting DMRGSCF calculation with CheMPS2 by MQC	4	736	2021-12-16 18:24:47 by MQC
217 [SOLVED] Displacement along Normal coordinate by cymantren	2	698	2021-12-06 10:13:29 by cymantren
218 The Tinker+Mulliken Option in OpenMolcas seems Problematic by Liuxy1840160	0	407	2021-12-03 04:52:21 by Liuxy1840160
219 [SOLVED] MCPDFT questions by andrewshyichuk	2	877	2021-11-30 20:45:09 by qq270814845
220 [SOLVED] Dummy atom masses by JCC225	2	646	2021-11-30 20:09:07 by JCC225
221 How to change MCLR options in a MECI search with CASSCF? by lblancafort_udg	1	823	2021-11-26 20:39:46 by Ignacio
222 [SOLVED] Doing RASSCF after using EXPBAS issue by prakashprem	4	1,702	2021-11-20 14:25:23 by prakashprem
223 JOBIPH out from RASSI by vkj	4	796	2021-11-19 13:26:30 by vkj
224 "Warning!!!, typden is incompatible with SA" in CCSDT by andrewshyichuk	0	474	2021-11-02 15:00:06 by andrewshyichuk
225 [SOLVED] Localization Problem by prakashprem	2	777	2021-10-26 15:57:15 by prakashprem
226 Compute the effect of Xfield on previous JobMix by vkj	4	1,047	2021-09-27 11:28:25 by vkj
227 Minimum number of particles in RAS3 by marcalias	1	585	2021-09-21 17:16:43 by Ignacio
228 Some basis libraries missing in molcas 21.06 by andrewshyichuk	2	569	2021-09-06 14:34:14 by andrewshyichuk
229 Potential bug in geometry optimization by andrewshyichuk	2	656	2021-09-02 15:11:42 by andrewshyichuk
230 Custom (hybrid) functionals in SCF KS-DFT / Minor B3LYP issue by andrewshyichuk	2	674	2021-08-31 17:28:44 by andrewshyichuk
231 set Dipole transition strengths by qling	1	486	2021-08-16 11:53:27 by Ignacio
232 [SOLVED] ERROR: iShell.gt.MxShll by Liuzx	2	893	2021-08-12 13:52:39 by Liuzx
233 Some internal inconsistency of the code was detected by cymantren	9	3,132	2021-08-12 09:11:27 by cymantren
234 SHIFT vs. IMAGinary: Always use IMAG? by Samer	3	1,789	2021-07-20 17:18:19 by valera
235 Multistate CASPT2 aborting by kersande	1	663	2021-07-12 12:32:15 by valera
236 Convergence problems in RASSCF module by eklahn	5	5,626	2021-06-25 23:01:08 by eklahn
237 [SOLVED] Calculation of a dipole moment using CASPT2. by Soichi_Shirai	2	1,203	2021-06-15 10:14:54 by Soichi_Shirai
238 Use DMRG CASPT2 RASSI to calculate oscillator strength by shuo	1	712	2021-06-15 09:26:35 by Ignacio
239 How to backstage operate pymolcas in OpenMolcas? by yqzhang6518	1	543	2021-06-14 08:49:46 by Ignacio
240 [SOLVED] Calculation of the nonadiabatic coupling vector by moabe	6	3,350	2021-06-01 10:24:45 by Ignacio

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» Running Calculations

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