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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
451 "ERROR: Read error during input preprocessing" by cymantren	1	2,151	2019-02-21 19:51:26 by Ignacio
452 Casscf calculation problem (same molecule, but use different symmetry) by yasuharushiraishi	1	883	2019-02-13 14:09:30 by Ignacio
453 Casscf calculation problem (energy and configuration) by yasuharushiraishi	1	1,299	2019-02-13 14:01:56 by Ignacio
454 angle of the principal anisotropy axes of excited states by nmkit	0	748	2019-01-16 04:50:04 by nmkit
455 [SOLVED] CASPT2 wavefunction composition by LucaBabetto	2	1,103	2019-01-15 09:45:36 by LucaBabetto
456 Error in GUGA by Anna Gildina	1	968	2019-01-15 09:17:52 by Ignacio
457 H3-optimization by cymantren	1	863	2019-01-01 10:29:00 by cymantren
458 AUXLIB/UNCONTRACTED by Anna Gildina	2	1,241	2018-12-21 16:42:56 by Anna Gildina
459 the calculation of spin polarization singlet in SCF module by freshman1234	0	725	2018-12-18 02:30:40 by freshman1234
460 RASSI: Complex eigenvectors in basis of non-soc eigenstates by Hanros	1	844	2018-12-17 17:27:30 by Ignacio
461 RASSCF ITERations by LucaBabetto	1	1,552	2018-12-17 17:24:17 by Ignacio
462 problem in numerical_gradient module by David	2	1,293	2018-12-17 13:46:02 by niko
463 CASPT2 - segmentation fault by LucaBabetto	2	1,607	2018-12-12 14:01:39 by Ignacio
464 Seward: Cholesky decomposition of ERIs by bass	4	1,868	2018-12-08 12:20:25 by bass
465 How to figure a state in a series of calculations by Fancy	6	2,182	2018-12-07 03:54:08 by Fancy
466 MEP surface hopping by moabe	1	1,123	2018-11-22 13:17:18 by Ignacio
467 Use SEWARD output files for other calculations by LucaBabetto	5	3,108	2018-11-22 13:15:09 by Ignacio
468 Configurations mixing in CASSCF S1 optimization by Leo	1	867	2018-11-20 09:19:10 by Ignacio
469 Minimum energy path from S1 minimum to S1/S0 MECI by maheshg	1	1,376	2018-11-15 11:54:05 by Ignacio
470 [SOLVED] QMMM Total Energy by dommett110	2	1,574	2018-11-13 12:57:06 by dommett110
471 problems in CASSCF calculations by alisonpacheco	1	1,816	2018-11-12 16:38:34 by Ignacio
472 restart numerical frequency calculations by moabe	1	1,065	2018-11-07 09:39:06 by Ignacio
473 QMMM External potential "Gxx Gyy Gzz Gxy Gxz Gyz" are zero by shuoshuo	2	1,331	2018-11-06 03:09:02 by shuoshuo
474 RASSI oscillator strengths by Hanros	1	1,168	2018-11-03 17:08:08 by Ignacio
475 opt an excited state by Fancy	6	2,579	2018-11-03 04:11:49 by Fancy
476 NO convergence after many iteraction in an opt encited state work by Fancy	1	1,454	2018-10-31 16:19:25 by Ignacio
477 RASSI - energy values by Hanros	1	1,031	2018-10-31 15:16:52 by nikolay
478 differences between the rassi and rasscf wave functions by gilbert	2	4,466	2018-10-24 20:32:03 by Hanros
479 RASSI Oscillator strengths by Hanros	4	2,017	2018-10-22 12:23:47 by Hanros
480 How to prevent orbital rotating? by shuoshuo	2	1,594	2018-10-18 13:29:50 by shuoshuo

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» Running Calculations

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