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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
541 Can geometry optimisation be done with MCPDFT? by chipmunk	3	2,287	2017-10-13 16:26:10 by chipmunk
542 LoProp results with OpenMolcas and Molcas 8.0UU by Addiw7	1	1,408	2017-10-12 13:05:21 by Ignacio
543 How to show 2-electron integrals in seward.out ? by haibei	0	822	2017-10-02 01:39:10 by haibei
544 Molcas calculation about state average by David	2	1,708	2017-09-13 13:52:41 by limanni
545 How run a MC-PDFT calculation by josejc	1	1,536	2017-09-13 13:43:14 by limanni
546 GASSCF by philippt	1	1,538	2017-09-13 13:34:00 by limanni
547 How to get the charges using Natural Bond Analysis in Molcas by yqzhang6518	2	2,489	2017-09-04 10:08:10 by huangtf
548 RASSCF ciroot and CASPT2 by Mohammed Obies	3	2,617	2017-08-15 10:45:50 by Ignacio
549 error in numerical_gradient by gilbert	7	5,719	2017-07-27 16:18:41 by Ignacio
550 Geometry is converged to a Minimum but with imaginary frequencies by huangtf	2	2,205	2017-07-24 09:16:34 by huangtf
551 Active Space expansion calculation issue by tararia	3	2,650	2017-07-16 18:36:33 by quan.phung
552 CASSCF optimize a minima cannot be convergenced by David	2	2,216	2017-07-07 07:32:03 by David
553 Convergence Error in CASPT2 calculation by tararia	3	5,048	2017-06-29 11:37:58 by tararia
554 [SOLVED] Stop Module: numerical_gradient /rc=INTERNAL ERROR by huangtf	2	2,296	2017-06-27 12:34:23 by huangtf
555 something wrong with casscf calculation in C2v symmetry. by tumitumi123	1	3,480	2017-06-14 15:42:41 by Ignacio
556 [SOLVED] Rasscf and CI energies differ. by chipmunk	2	2,192	2017-06-01 17:22:27 by chipmunk
557 [SOLVED] MOLCAS with TINKER: Calculation Won't Start by dommett110	4	6,194	2017-05-14 15:15:14 by dommett110
558 Free energy profiles of diatomic molecules at SO-RASSI LOT. by Merlijn M.	2	1,822	2017-04-03 08:19:57 by Merlijn M.
559 Error message while running QMMM with Molcas/Tinker by adutton	2	9,487	2017-03-30 13:58:02 by niko
560 SIGSEGV in scf.exe module by devolution	2	1,961	2017-03-27 13:33:51 by devolution
561 the error in structure optimiztion of excited states by molcas by freshman1234	2	2,159	2017-03-13 22:18:45 by Ignacio
562 RASSI calculation problem by abid	2	1,813	2017-03-06 19:12:47 by Ignacio
563 Conical Intersections (s0/s1 crossings) in molcas with CASSCF by dommett110	3	4,944	2017-03-03 16:44:05 by Ignacio
564 the combination of ECP and AMFI by wull	5	3,580	2017-03-01 12:40:09 by nikolay
565 TESSERA problems in PCM calculation using Molcas8.0! by connie_zqq	2	2,775	2017-02-15 13:36:17 by valera
566 XMS-CASPT2 by yqzhang6518	1	2,338	2017-02-14 12:32:03 by Alessio Valentini
567 Double core-excitation by Rafael	5	3,067	2017-02-11 16:01:00 by Ignacio
568 casscf hessian on root 2 by sapi	3	2,115	2017-02-09 11:09:43 by Ignacio
569 Constraining the internal coordinates so it is equal to another one by Addiw7	2	1,338	2017-01-27 21:42:38 by Addiw7
570 printing entries of the hessian by Konstantin Falahati	1	1,507	2017-01-23 16:30:08 by Ignacio

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» Running Calculations

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