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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
451 How run a MC-PDFT calculation by josejc	1	1,361	2017-09-13 13:43:14 by limanni
452 GASSCF by philippt	1	1,349	2017-09-13 13:34:00 by limanni
453 How to get the charges using Natural Bond Analysis in Molcas by yqzhang6518	2	2,266	2017-09-04 10:08:10 by huangtf
454 RASSCF ciroot and CASPT2 by Mohammed Obies	3	2,279	2017-08-15 10:45:50 by Ignacio
455 error in numerical_gradient by gilbert	7	5,122	2017-07-27 16:18:41 by Ignacio
456 Geometry is converged to a Minimum but with imaginary frequencies by huangtf	2	1,946	2017-07-24 09:16:34 by huangtf
457 Active Space expansion calculation issue by tararia	3	2,380	2017-07-16 18:36:33 by quan.phung
458 CASSCF optimize a minima cannot be convergenced by David	2	1,996	2017-07-07 07:32:03 by David
459 Convergence Error in CASPT2 calculation by tararia	3	4,414	2017-06-29 11:37:58 by tararia
460 [SOLVED] Stop Module: numerical_gradient /rc=INTERNAL ERROR by huangtf	2	1,993	2017-06-27 12:34:23 by huangtf
461 something wrong with casscf calculation in C2v symmetry. by tumitumi123	1	3,088	2017-06-14 15:42:41 by Ignacio
462 [SOLVED] Rasscf and CI energies differ. by chipmunk	2	1,872	2017-06-01 17:22:27 by chipmunk
463 [SOLVED] MOLCAS with TINKER: Calculation Won't Start by dommett110	4	5,018	2017-05-14 15:15:14 by dommett110
464 Free energy profiles of diatomic molecules at SO-RASSI LOT. by Merlijn M.	2	1,629	2017-04-03 08:19:57 by Merlijn M.
465 Error message while running QMMM with Molcas/Tinker by adutton	2	9,254	2017-03-30 13:58:02 by niko
466 SIGSEGV in scf.exe module by devolution	2	1,630	2017-03-27 13:33:51 by devolution
467 the error in structure optimiztion of excited states by molcas by freshman1234	2	1,972	2017-03-13 22:18:45 by Ignacio
468 RASSI calculation problem by abid	2	1,632	2017-03-06 19:12:47 by Ignacio
469 Conical Intersections (s0/s1 crossings) in molcas with CASSCF by dommett110	3	4,025	2017-03-03 16:44:05 by Ignacio
470 the combination of ECP and AMFI by wull	5	3,160	2017-03-01 12:40:09 by nikolay
471 TESSERA problems in PCM calculation using Molcas8.0! by connie_zqq	2	2,403	2017-02-15 13:36:17 by valera
472 XMS-CASPT2 by yqzhang6518	1	2,202	2017-02-14 12:32:03 by Alessio Valentini
473 Double core-excitation by Rafael	5	2,743	2017-02-11 16:01:00 by Ignacio
474 casscf hessian on root 2 by sapi	3	1,900	2017-02-09 11:09:43 by Ignacio
475 Constraining the internal coordinates so it is equal to another one by Addiw7	2	1,186	2017-01-27 21:42:38 by Addiw7
476 printing entries of the hessian by Konstantin Falahati	1	1,336	2017-01-23 16:30:08 by Ignacio
477 RASSI does not print Omega values in RASSI-SO calculation by ruiperez	3	1,806	2017-01-12 10:16:03 by ruiperez
478 Second Order TS optimization by debu_molcas	1	1,183	2016-12-28 09:31:36 by Ignacio
479 Assign orbitals to irreps of higher point groups SUPSYM by chipmunk	0	803	2016-12-20 16:42:46 by chipmunk
480 EMIL command to copy a directory? by kommerck	4	2,061	2016-12-13 16:53:03 by valera

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» Running Calculations

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