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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
421 [SOLVED] Orbitals rotating in CASSCF by LucaBabetto	11	6,009	2019-05-22 08:19:48 by LucaBabetto
422 diffused basis or Rydberg basis by daishudaishu	0	655	2019-05-15 01:08:41 by daishudaishu
423 the problem about putting the orbital of RAS2 into RAS1 by freshman1234	0	750	2019-05-13 02:45:03 by freshman1234
424 QCMaquis standalone keywords in OpenMolcas by LucaBabetto	0	771	2019-05-09 13:33:50 by LucaBabetto
425 How to analyze and visualize the excitation? by daishudaishu	4	1,990	2019-05-07 08:13:13 by Ignacio
426 relax geometry of S1 state by daishudaishu	2	1,141	2019-05-02 08:28:40 by daishudaishu
427 Use Atomic orbitals as input for CASSCF by LucaBabetto	1	881	2019-04-30 17:48:39 by Ignacio
428 Help needed regarding Open_MOLCAS calculations by abid	1	819	2019-04-30 14:33:18 by LucaBabetto
429 Problem in QM/MM optimization by Andrey	0	920	2019-04-29 10:55:00 by Andrey
430 Optimization improvements by cymantren	3	1,573	2019-04-24 16:19:04 by Ignacio
431 [SOLVED] XField not taken into account by Leo Gaspard	2	1,188	2019-04-16 12:46:23 by Leo Gaspard
432 Read Hessian(numerical frequency) from HDF5 by vkj	1	1,119	2019-04-10 14:35:14 by Ignacio
433 Error in RASSCF with PCM by ruiperez	6	2,113	2019-04-08 09:23:42 by ruiperez
434 L-edge calculation by bass	4	1,601	2019-04-02 17:15:48 by bass
435 RASSI related help in open molcas by abid	1	968	2019-04-01 15:47:13 by bass
436 openmolcas+tinker QMMM-SCALE and CASROOT keywords usage by shuoshuo	2	1,109	2019-03-31 12:32:02 by shuoshuo
437 How is the Electronic Quadrupole is printed in Molcas by rmarchal	2	1,344	2019-03-28 09:45:56 by rmarchal
438 SOC energies by bass	3	1,183	2019-03-28 09:21:13 by Ignacio
439 SOC error by bass	2	1,186	2019-03-27 22:06:33 by bass
440 transition dipole for spin-orbit eigenfunction using RASSI by tumitumi123	0	857	2019-03-22 04:51:33 by tumitumi123
441 Optimization of H3 (with GUGA) by cymantren	1	923	2019-03-15 11:10:55 by Ignacio
442 How necessary is EJOB tag in RASSI spin-orbit calculation by daishudaishu	7	16,078	2019-03-14 09:51:37 by Ignacio
443 No space left on device by abid	1	845	2019-03-11 09:12:25 by Ignacio
444 Orthogonality problem using multiple .JobMix inputs for rassi by Gemma G	2	1,850	2019-03-10 19:36:16 by daishudaishu
445 unreasonably high GRID_IT charge by Davinor	5	1,673	2019-03-06 10:18:35 by Davinor
446 Data not defined in ChoVec Address by LucaBabetto	7	2,713	2019-03-04 09:40:47 by LucaBabetto
447 Request for help by abid	1	856	2019-02-27 18:42:21 by Ignacio
448 Optimization using gradient from other level by MHHsieh	2	1,047	2019-02-27 16:01:44 by MHHsieh
449 Weird RASSI energy by daishudaishu	0	1,531	2019-02-24 11:15:53 by daishudaishu
450 "ERROR: Read error during input preprocessing" by cymantren	1	2,138	2019-02-21 19:51:26 by Ignacio

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» Running Calculations

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