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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
481 [SOLVED] Printing full &scf while performing Geometry optimization by kunalsharma05	2	1,499	2018-06-15 14:46:41 by kunalsharma05
482 Is it possible to perform QMMM dynamic in current openmolcas ? by shuoshuo	1	939	2018-06-12 17:50:38 by niko
483 Active Space in CASSCF Calculations by moabe	4	3,139	2018-06-07 10:00:37 by niko
484 multi-line input large number of roots by researcher	1	830	2018-06-07 09:36:10 by Ignacio
485 CASSCF Geometry Optimization by moabe	1	1,628	2018-06-03 11:09:06 by Ignacio
486 Which unit used for gradients? by shuoshuo	2	2,457	2018-06-01 15:55:04 by shuoshuo
487 printing rasscf details during optimization by researcher	3	1,550	2018-06-01 15:49:50 by Ignacio
488 rassi SOC calculation by tumitumi123	2	1,886	2018-05-25 08:41:52 by Ignacio
489 [SOLVED] Molden files with CASSCF/CASPT2 QMMM Tinker by dommett110	4	1,790	2018-05-24 16:10:12 by dommett110
490 MM atom collapsing into QM nucleus in Tinker/Molcas by ArnoldBax	7	2,661	2018-05-24 10:25:07 by ArnoldBax
491 State for PCM reaction field by fullmetalchem15t	0	767	2018-05-22 17:33:09 by fullmetalchem15t
492 C-PCM average state RASSCF for symmetry 2 by fullmetalchem15t	2	1,259	2018-05-18 02:54:01 by fullmetalchem15t
493 how to calculate molecule polarizability? by tumitumi123	3	1,716	2018-05-16 15:53:33 by Ignacio
494 How to understand basis set file? by tumitumi123	1	2,753	2018-05-12 17:28:58 by Ignacio
495 How to get dyson orbital? by tumitumi123	0	1,139	2018-05-10 21:34:35 by tumitumi123
496 Bug in &CASPT2 property calculation when "DENSity" is requested? by sdong	2	1,298	2018-05-10 09:10:48 by sdong
497 [SOLVED] SIORB files not generaded by RASSI by DanielR	4	2,532	2018-04-02 13:14:29 by DanielR
498 Loprop with SA-CASSCF by dpvalverde	4	1,896	2018-03-27 12:47:46 by Ignacio
499 [SOLVED] File in XField module by dpvalverde	4	1,778	2018-03-26 06:36:40 by dpvalverde
500 Is Analytical GRADIENT supported in RASSCF ? by shuoshuo	1	1,285	2018-03-15 12:36:14 by Ignacio
501 CCSD Optimisations & Densities by IFK	2	1,575	2018-03-14 15:16:57 by IFK
502 How to cite Molcas@UU by sourav ghoshal	1	839	2018-03-12 09:20:01 by Ignacio
503 problems with memory by esolisrq	1	2,044	2018-03-10 08:37:26 by Ignacio
504 Cho_X_Init failed when trying MC-PDFT by shuoshuo	0	780	2018-02-27 07:10:45 by shuoshuo
505 [SOLVED] core orbitals in RAS1 and frozen by Sergentu	2	1,620	2018-02-22 17:22:04 by Sergentu
506 [SOLVED] How to use TRACK to follow a particular root? by shuoshuo	4	2,678	2018-02-09 02:12:15 by shuoshuo
507 Error in gateway by freshman1234	0	963	2018-01-09 13:43:51 by freshman1234
508 MS-CASPT2 job farm by felixp	2	2,102	2017-12-15 11:00:37 by felixp
509 MRCISD incosistency problem by freshman1234	0	1,325	2017-12-14 07:48:45 by freshman1234
510 How to get gradients and derivative coupling vectors for any CI by Xcy	1	1,828	2017-11-21 18:12:49 by Ignacio

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» Running Calculations

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