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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
481 Atomic charges by Sarah	1	1,065	2018-08-28 08:01:18 by Ignacio
482 [SOLVED] MEP-restart by Sarah	3	2,557	2018-08-27 17:16:37 by Sarah
483 Molcas warning: Angular momentum integrals are missing! by Sarah	2	1,931	2018-08-24 10:10:38 by Sarah
484 RASSCF convergence issue by Hanros	0	906	2018-08-22 17:49:00 by Hanros
485 Is it possible to run dynamics for the system including isotope? by wangjun	14	3,892	2018-08-22 15:41:08 by wangjun
486 CASPT2-HESSIAN--------Any suggestion? by Sarah	9	3,204	2018-08-21 09:14:02 by Sarah
487 Difficult to locate Transition state for CASSCF by sourav ghoshal	3	1,598	2018-08-09 11:32:43 by Ignacio
488 [SOLVED] How to print density matrix and overlap matrix of casscf by AnthonyD	2	1,525	2018-08-08 11:02:27 by AnthonyD
489 How to convert NEW RasOrb file to OLD format? by shuoshuo	2	1,477	2018-08-03 13:00:21 by shuoshuo
490 Problems to optimize transition state using FindTS keywork by dpvalverde	1	1,003	2018-07-30 19:54:32 by Ignacio
491 CASPT2 calculation error by yasuharushiraishi	0	1,015	2018-07-27 05:19:34 by yasuharushiraishi
492 RASSI calculation - inclusion of ground and excited states by Hanros	1	913	2018-07-24 12:58:40 by Ignacio
493 Molecular orbitals exchange in RASSCF calculation by moabe	7	4,744	2018-07-23 19:52:53 by Ignacio
494 Convergence problems in S1 and CI geometry optimizations by jotoldo	6	3,150	2018-07-22 13:20:01 by jotoldo
495 molcas gv MOs symmetry by ethanthomas	4	1,517	2018-07-20 14:00:41 by ethanthomas
496 Number of processors needed to compute numerical gradients efficiently by ethanthomas	1	961	2018-07-20 13:33:31 by valera
497 "Orthogonality violated" error in UHF calculation by DanielR	1	1,287	2018-07-10 11:48:19 by Ignacio
498 Problem about frequency calculation of SA-CASSCF in Molcas by freshman1234	9	4,255	2018-06-26 08:15:31 by Ignacio
499 Extraction of expection values of L^2 from RASSI output file by SABYASACHI	7	3,651	2018-06-21 08:11:20 by SABYASACHI
500 [SOLVED] relativistic cc basis gives Gateway iAngMx errors by phillip	2	1,294	2018-06-18 16:25:29 by phillip
501 Spin Density fom MS-PT2 JobMix files by researcher	1	1,126	2018-06-18 15:04:28 by Ignacio
502 [SOLVED] Printing full &scf while performing Geometry optimization by kunalsharma05	2	1,659	2018-06-15 14:46:41 by kunalsharma05
503 Is it possible to perform QMMM dynamic in current openmolcas ? by shuoshuo	1	972	2018-06-12 17:50:38 by niko
504 Active Space in CASSCF Calculations by moabe	4	3,324	2018-06-07 10:00:37 by niko
505 multi-line input large number of roots by researcher	1	870	2018-06-07 09:36:10 by Ignacio
506 CASSCF Geometry Optimization by moabe	1	1,722	2018-06-03 11:09:06 by Ignacio
507 Which unit used for gradients? by shuoshuo	2	2,517	2018-06-01 15:55:04 by shuoshuo
508 printing rasscf details during optimization by researcher	3	1,605	2018-06-01 15:49:50 by Ignacio
509 rassi SOC calculation by tumitumi123	2	1,963	2018-05-25 08:41:52 by Ignacio
510 [SOLVED] Molden files with CASSCF/CASPT2 QMMM Tinker by dommett110	4	1,873	2018-05-24 16:10:12 by dommett110

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» Running Calculations

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