Molcas Forum

Support and discussions for Molcas and OpenMolcas users and developers

You are not logged in.

Topics: Active | Unanswered

Announcement

Welcome to the Molcas forum.

Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!

You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".

Index
» Running Calculations

Pages: Previous 1 … 7 8 9 10 11 … 22 Next

Running Calculations

Topic	Replies	Views	Last post
241 MCPDFT floating point exception by chburger	0	480	2022-02-11 10:02:02 by chburger
242 CI expansion after a DMRGSCF calculation by davide06	0	888	2022-02-05 11:05:51 by davide06
243 [SOLVED] poly_aniso calculation problem by korden	2	1,113	2022-01-31 13:59:24 by korden
244 CI derivatives after ESPF in QMMM calculation by lijingbai2009	2	732	2022-01-24 18:21:31 by lijingbai2009
245 Unable to create ANISOINPUT file in SINGLE_ANISO calculation by patrashantigopal@gmail.co	0	689	2022-01-03 13:27:38 by patrashantigopal@gmail.co
246 EMSL-Basis-set by cymantren	1	1,019	2021-12-29 12:17:44 by Ignacio
247 QM/MM Calculation with Tinker by venchint	0	752	2021-12-27 21:17:33 by venchint
248 Error in RASSCF by Mukesh	8	2,811	2021-12-22 18:43:26 by patrashantigopal@gmail.co
249 Calculate difference between Luscus files by moev96	2	619	2021-12-17 08:32:00 by moev96
250 Restarting DMRGSCF calculation with CheMPS2 by MQC	4	854	2021-12-16 18:24:47 by MQC
251 [SOLVED] Displacement along Normal coordinate by cymantren	2	811	2021-12-06 10:13:29 by cymantren
252 The Tinker+Mulliken Option in OpenMolcas seems Problematic by Liuxy1840160	0	450	2021-12-03 04:52:21 by Liuxy1840160
253 [SOLVED] MCPDFT questions by andrewshyichuk	2	1,007	2021-11-30 20:45:09 by qq270814845
254 [SOLVED] Dummy atom masses by JCC225	2	1,376	2021-11-30 20:09:07 by JCC225
255 How to change MCLR options in a MECI search with CASSCF? by lblancafort_udg	1	953	2021-11-26 20:39:46 by Ignacio
256 [SOLVED] Doing RASSCF after using EXPBAS issue by prakashprem	4	1,948	2021-11-20 14:25:23 by prakashprem
257 JOBIPH out from RASSI by vkj	4	936	2021-11-19 13:26:30 by vkj
258 "Warning!!!, typden is incompatible with SA" in CCSDT by andrewshyichuk	0	531	2021-11-02 15:00:06 by andrewshyichuk
259 [SOLVED] Localization Problem by prakashprem	2	875	2021-10-26 15:57:15 by prakashprem
260 Compute the effect of Xfield on previous JobMix by vkj	4	1,181	2021-09-27 11:28:25 by vkj
261 Minimum number of particles in RAS3 by marcalias	1	660	2021-09-21 17:16:43 by Ignacio
262 Some basis libraries missing in molcas 21.06 by andrewshyichuk	2	660	2021-09-06 14:34:14 by andrewshyichuk
263 Potential bug in geometry optimization by andrewshyichuk	2	742	2021-09-02 15:11:42 by andrewshyichuk
264 Custom (hybrid) functionals in SCF KS-DFT / Minor B3LYP issue by andrewshyichuk	2	801	2021-08-31 17:28:44 by andrewshyichuk
265 set Dipole transition strengths by qling	1	546	2021-08-16 11:53:27 by Ignacio
266 [SOLVED] ERROR: iShell.gt.MxShll by Liuzx	2	1,007	2021-08-12 13:52:39 by Liuzx
267 Some internal inconsistency of the code was detected by cymantren	9	3,460	2021-08-12 09:11:27 by cymantren
268 SHIFT vs. IMAGinary: Always use IMAG? by Samer	3	2,036	2021-07-20 17:18:19 by valera
269 Multistate CASPT2 aborting by kersande	1	739	2021-07-12 12:32:15 by valera
270 Convergence problems in RASSCF module by eklahn	5	6,015	2021-06-25 23:01:08 by eklahn

Pages: Previous 1 … 7 8 9 10 11 … 22 Next

Index
» Running Calculations

Links: OpenMolcas | Molcas | Manual | Facebook

Board footer

Atom forum feed

Last refresh: Today 13:45:39