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Running Calculations

Topic	Replies	Views	Last post
181 How to scan reaction coordinates by jiang663	1	648	2022-05-02 12:34:23 by Ignacio
182 Removing large contributions to CASPT2 by bwada	0	358	2022-04-27 20:56:35 by bwada
183 Index problem related to the roots of the triplet level in NAC by PIjush Karak	6	804	2022-04-19 20:48:44 by PIjush Karak
184 slurmstepd: error: *** JOB 733512 ON cn011 CANCELLED AT 2022-04-05T23: by Kalpa	1	4,854	2022-04-11 08:27:54 by Ignacio
185 Problem with FindTS & RASSCF by cymantren	1	733	2022-04-07 08:14:07 by Ignacio
186 Localisation problem (Partition in fragments) by ChiTienHsieh	1	499	2022-04-07 04:38:25 by ChiTienHsieh
187 How to change the value of SPAN factor for Cholesky decomposition? by rayinyin	1	364	2022-03-29 11:47:59 by Ignacio
188 [SOLVED] Negative Two-Electron Energy by SSirimatayanant	7	1,339	2022-03-23 20:03:07 by blakeadam
189 The ONEINT file does not exist by Mohammed Obies AL-Nafee	1	582	2022-03-17 13:14:06 by Ignacio
190 dipole oscillator strength calculation by carra	0	385	2022-03-11 18:21:40 by carra
191 memory error by Mohammed Obies AL-Nafee	1	672	2022-03-09 09:14:17 by Ignacio
192 MP2 based on ROHF wave function by mradon	3	786	2022-03-02 14:10:16 by mradon
193 About one electron density matrix in Molecular basis output by jiang663	1	385	2022-03-02 10:32:29 by Ignacio
194 Availability of orbital-free embedding gradients by JakobS	2	551	2022-02-15 09:49:53 by JakobS
195 MCPDFT floating point exception by chburger	0	409	2022-02-11 10:02:02 by chburger
196 CI expansion after a DMRGSCF calculation by davide06	0	805	2022-02-05 11:05:51 by davide06
197 [SOLVED] poly_aniso calculation problem by korden	2	901	2022-01-31 13:59:24 by korden
198 CI derivatives after ESPF in QMMM calculation by lijingbai2009	2	619	2022-01-24 18:21:31 by lijingbai2009
199 Unable to create ANISOINPUT file in SINGLE_ANISO calculation by patrashantigopal@gmail.co	0	583	2022-01-03 13:27:38 by patrashantigopal@gmail.co
200 EMSL-Basis-set by cymantren	1	851	2021-12-29 12:17:44 by Ignacio
201 QM/MM Calculation with Tinker by venchint	0	588	2021-12-27 21:17:33 by venchint
202 Error in RASSCF by Mukesh	8	2,477	2021-12-22 18:43:26 by patrashantigopal@gmail.co
203 Calculate difference between Luscus files by moev96	2	514	2021-12-17 08:32:00 by moev96
204 Restarting DMRGSCF calculation with CheMPS2 by MQC	4	688	2021-12-16 18:24:47 by MQC
205 [SOLVED] Displacement along Normal coordinate by cymantren	2	651	2021-12-06 10:13:29 by cymantren
206 The Tinker+Mulliken Option in OpenMolcas seems Problematic by Liuxy1840160	0	379	2021-12-03 04:52:21 by Liuxy1840160
207 [SOLVED] MCPDFT questions by andrewshyichuk	2	828	2021-11-30 20:45:09 by qq270814845
208 [SOLVED] Dummy atom masses by JCC225	2	592	2021-11-30 20:09:07 by JCC225
209 How to change MCLR options in a MECI search with CASSCF? by lblancafort_udg	1	718	2021-11-26 20:39:46 by Ignacio
210 [SOLVED] Doing RASSCF after using EXPBAS issue by prakashprem	4	1,616	2021-11-20 14:25:23 by prakashprem

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» Running Calculations

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