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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
511 error in numerical_gradient by gilbert	7	5,447	2017-07-27 16:18:41 by Ignacio
512 Geometry is converged to a Minimum but with imaginary frequencies by huangtf	2	2,080	2017-07-24 09:16:34 by huangtf
513 Active Space expansion calculation issue by tararia	3	2,533	2017-07-16 18:36:33 by quan.phung
514 CASSCF optimize a minima cannot be convergenced by David	2	2,113	2017-07-07 07:32:03 by David
515 Convergence Error in CASPT2 calculation by tararia	3	4,787	2017-06-29 11:37:58 by tararia
516 [SOLVED] Stop Module: numerical_gradient /rc=INTERNAL ERROR by huangtf	2	2,136	2017-06-27 12:34:23 by huangtf
517 something wrong with casscf calculation in C2v symmetry. by tumitumi123	1	3,327	2017-06-14 15:42:41 by Ignacio
518 [SOLVED] Rasscf and CI energies differ. by chipmunk	2	2,062	2017-06-01 17:22:27 by chipmunk
519 [SOLVED] MOLCAS with TINKER: Calculation Won't Start by dommett110	4	5,792	2017-05-14 15:15:14 by dommett110
520 Free energy profiles of diatomic molecules at SO-RASSI LOT. by Merlijn M.	2	1,733	2017-04-03 08:19:57 by Merlijn M.
521 Error message while running QMMM with Molcas/Tinker by adutton	2	9,379	2017-03-30 13:58:02 by niko
522 SIGSEGV in scf.exe module by devolution	2	1,815	2017-03-27 13:33:51 by devolution
523 the error in structure optimiztion of excited states by molcas by freshman1234	2	2,060	2017-03-13 22:18:45 by Ignacio
524 RASSI calculation problem by abid	2	1,732	2017-03-06 19:12:47 by Ignacio
525 Conical Intersections (s0/s1 crossings) in molcas with CASSCF by dommett110	3	4,509	2017-03-03 16:44:05 by Ignacio
526 the combination of ECP and AMFI by wull	5	3,380	2017-03-01 12:40:09 by nikolay
527 TESSERA problems in PCM calculation using Molcas8.0! by connie_zqq	2	2,596	2017-02-15 13:36:17 by valera
528 XMS-CASPT2 by yqzhang6518	1	2,264	2017-02-14 12:32:03 by Alessio Valentini
529 Double core-excitation by Rafael	5	2,887	2017-02-11 16:01:00 by Ignacio
530 casscf hessian on root 2 by sapi	3	2,002	2017-02-09 11:09:43 by Ignacio
531 Constraining the internal coordinates so it is equal to another one by Addiw7	2	1,248	2017-01-27 21:42:38 by Addiw7
532 printing entries of the hessian by Konstantin Falahati	1	1,420	2017-01-23 16:30:08 by Ignacio
533 RASSI does not print Omega values in RASSI-SO calculation by ruiperez	3	1,922	2017-01-12 10:16:03 by ruiperez
534 Second Order TS optimization by debu_molcas	1	1,286	2016-12-28 09:31:36 by Ignacio
535 Assign orbitals to irreps of higher point groups SUPSYM by chipmunk	0	865	2016-12-20 16:42:46 by chipmunk
536 EMIL command to copy a directory? by kommerck	4	2,295	2016-12-13 16:53:03 by valera
537 State-averaging over states with different symmetry by sebastian	1	1,116	2016-12-09 17:03:07 by Ignacio
538 Spin density by abid	1	1,316	2016-12-09 11:20:07 by Ignacio
539 [SOLVED] how to follow a root in CASSCF calculation with PCM by Rae	3	2,999	2016-11-29 16:40:38 by Ignacio
540 Several questions by debu_molcas	3	3,614	2016-11-29 16:38:55 by Ignacio

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» Running Calculations

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