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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
391 How to analyze and visualize the excitation? by daishudaishu	4	1,823	2019-05-07 08:13:13 by Ignacio
392 relax geometry of S1 state by daishudaishu	2	1,056	2019-05-02 08:28:40 by daishudaishu
393 Use Atomic orbitals as input for CASSCF by LucaBabetto	1	821	2019-04-30 17:48:39 by Ignacio
394 Help needed regarding Open_MOLCAS calculations by abid	1	769	2019-04-30 14:33:18 by LucaBabetto
395 Problem in QM/MM optimization by Andrey	0	863	2019-04-29 10:55:00 by Andrey
396 Optimization improvements by cymantren	3	1,465	2019-04-24 16:19:04 by Ignacio
397 [SOLVED] XField not taken into account by Leo Gaspard	2	1,095	2019-04-16 12:46:23 by Leo Gaspard
398 Read Hessian(numerical frequency) from HDF5 by vkj	1	1,068	2019-04-10 14:35:14 by Ignacio
399 Error in RASSCF with PCM by ruiperez	6	1,925	2019-04-08 09:23:42 by ruiperez
400 L-edge calculation by bass	4	1,474	2019-04-02 17:15:48 by bass
401 RASSI related help in open molcas by abid	1	908	2019-04-01 15:47:13 by bass
402 openmolcas+tinker QMMM-SCALE and CASROOT keywords usage by shuoshuo	2	1,028	2019-03-31 12:32:02 by shuoshuo
403 How is the Electronic Quadrupole is printed in Molcas by rmarchal	2	1,273	2019-03-28 09:45:56 by rmarchal
404 SOC energies by bass	3	1,092	2019-03-28 09:21:13 by Ignacio
405 SOC error by bass	2	1,094	2019-03-27 22:06:33 by bass
406 transition dipole for spin-orbit eigenfunction using RASSI by tumitumi123	0	814	2019-03-22 04:51:33 by tumitumi123
407 Optimization of H3 (with GUGA) by cymantren	1	856	2019-03-15 11:10:55 by Ignacio
408 How necessary is EJOB tag in RASSI spin-orbit calculation by daishudaishu	7	15,747	2019-03-14 09:51:37 by Ignacio
409 No space left on device by abid	1	785	2019-03-11 09:12:25 by Ignacio
410 Orthogonality problem using multiple .JobMix inputs for rassi by Gemma G	2	1,747	2019-03-10 19:36:16 by daishudaishu
411 unreasonably high GRID_IT charge by Davinor	5	1,517	2019-03-06 10:18:35 by Davinor
412 Data not defined in ChoVec Address by LucaBabetto	7	2,468	2019-03-04 09:40:47 by LucaBabetto
413 Request for help by abid	1	795	2019-02-27 18:42:21 by Ignacio
414 Optimization using gradient from other level by MHHsieh	2	959	2019-02-27 16:01:44 by MHHsieh
415 Weird RASSI energy by daishudaishu	0	1,431	2019-02-24 11:15:53 by daishudaishu
416 "ERROR: Read error during input preprocessing" by cymantren	1	2,028	2019-02-21 19:51:26 by Ignacio
417 Casscf calculation problem (same molecule, but use different symmetry) by yasuharushiraishi	1	816	2019-02-13 14:09:30 by Ignacio
418 Casscf calculation problem (energy and configuration) by yasuharushiraishi	1	1,152	2019-02-13 14:01:56 by Ignacio
419 angle of the principal anisotropy axes of excited states by nmkit	0	704	2019-01-16 04:50:04 by nmkit
420 [SOLVED] CASPT2 wavefunction composition by LucaBabetto	2	1,003	2019-01-15 09:45:36 by LucaBabetto

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