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Running Calculations

Topic	Replies	Views	Last post
571 Active Space expansion calculation issue by tararia	3	2,777	2017-07-16 18:36:33 by quan.phung
572 CASSCF optimize a minima cannot be convergenced by David	2	2,295	2017-07-07 07:32:03 by David
573 Convergence Error in CASPT2 calculation by tararia	3	5,262	2017-06-29 11:37:58 by tararia
574 [SOLVED] Stop Module: numerical_gradient /rc=INTERNAL ERROR by huangtf	2	2,429	2017-06-27 12:34:23 by huangtf
575 something wrong with casscf calculation in C2v symmetry. by tumitumi123	1	3,582	2017-06-14 15:42:41 by Ignacio
576 [SOLVED] Rasscf and CI energies differ. by chipmunk	2	2,320	2017-06-01 17:22:27 by chipmunk
577 [SOLVED] MOLCAS with TINKER: Calculation Won't Start by dommett110	4	6,385	2017-05-14 15:15:14 by dommett110
578 Free energy profiles of diatomic molecules at SO-RASSI LOT. by Merlijn M.	2	1,913	2017-04-03 08:19:57 by Merlijn M.
579 Error message while running QMMM with Molcas/Tinker by adutton	2	9,597	2017-03-30 13:58:02 by niko
580 SIGSEGV in scf.exe module by devolution	2	2,087	2017-03-27 13:33:51 by devolution
581 the error in structure optimiztion of excited states by molcas by freshman1234	2	2,246	2017-03-13 22:18:45 by Ignacio
582 RASSI calculation problem by abid	2	1,892	2017-03-06 19:12:47 by Ignacio
583 Conical Intersections (s0/s1 crossings) in molcas with CASSCF by dommett110	3	5,280	2017-03-03 16:44:05 by Ignacio
584 the combination of ECP and AMFI by wull	5	3,756	2017-03-01 12:40:09 by nikolay
585 TESSERA problems in PCM calculation using Molcas8.0! by connie_zqq	2	2,939	2017-02-15 13:36:17 by valera
586 XMS-CASPT2 by yqzhang6518	1	2,416	2017-02-14 12:32:03 by Alessio Valentini
587 Double core-excitation by Rafael	5	3,222	2017-02-11 16:01:00 by Ignacio
588 casscf hessian on root 2 by sapi	3	2,214	2017-02-09 11:09:43 by Ignacio
589 Constraining the internal coordinates so it is equal to another one by Addiw7	2	1,417	2017-01-27 21:42:38 by Addiw7
590 printing entries of the hessian by Konstantin Falahati	1	1,568	2017-01-23 16:30:08 by Ignacio
591 RASSI does not print Omega values in RASSI-SO calculation by ruiperez	3	2,142	2017-01-12 10:16:03 by ruiperez
592 Second Order TS optimization by debu_molcas	1	1,468	2016-12-28 09:31:36 by Ignacio
593 Assign orbitals to irreps of higher point groups SUPSYM by chipmunk	0	987	2016-12-20 16:42:46 by chipmunk
594 EMIL command to copy a directory? by kommerck	4	2,934	2016-12-13 16:53:03 by valera
595 State-averaging over states with different symmetry by sebastian	1	1,249	2016-12-09 17:03:07 by Ignacio
596 Spin density by abid	1	1,458	2016-12-09 11:20:07 by Ignacio
597 [SOLVED] how to follow a root in CASSCF calculation with PCM by Rae	3	3,573	2016-11-29 16:40:38 by Ignacio
598 Several questions by debu_molcas	3	4,029	2016-11-29 16:38:55 by Ignacio
599 [SOLVED] Transforming MO symmetry by felixp	2	1,845	2016-11-22 13:53:52 by felixp
600 Optimization in presence of external electric field by debu_molcas	3	2,356	2016-11-21 16:03:22 by Ignacio

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» Running Calculations

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