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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
301 NTO ( from RASSI) vs Natural orbitals from RASSCF by vkj	3	1,069	2021-01-15 09:47:06 by Ignacio
302 antisymmetric derivative overlap by Yafu Guan	4	1,415	2021-01-15 09:43:38 by Ignacio
303 Calculating vibrations with CCSDT by andrewshyichuk	0	411	2021-01-14 13:31:12 by andrewshyichuk
304 CASPT2 module aborting without evident error by David	2	1,834	2021-01-14 13:21:39 by andrewshyichuk
305 Zero Field Splitting (D-tensor) calculation by LucaBabetto	5	2,254	2021-01-08 20:15:17 by amanuv
306 How to obtain RasOrb with Improved Virtual Orbitals (IVO) by MQC	4	1,076	2020-12-22 12:32:07 by nikolay
307 How to alter orbitals in RASSCF calculations? by User12	7	3,779	2020-12-08 19:13:07 by valera
308 CASSCF Polarizable embedding by vkj	0	508	2020-11-30 15:18:12 by vkj
309 [SOLVED] The input of constrained optimization by MHHsieh	5	3,578	2020-11-26 17:55:37 by moev96
310 RASSCF molecular orbital by David	2	809	2020-11-24 18:00:18 by Ignacio
311 CASPT2 with GASSCF orbitals by Rafael	9	6,454	2020-11-19 11:00:45 by ruslan
312 Computing surface hopping probability by lijingbai2009	0	637	2020-11-19 06:25:30 by lijingbai2009
313 Error in RASSI by SABYASACHI	0	614	2020-11-18 05:33:47 by SABYASACHI
314 Calculation: Molecule on a substrate by moev96	0	556	2020-11-15 21:52:14 by moev96
315 Weird errors in SEWARD and other by andrewshyichuk	12	2,688	2020-11-12 16:13:00 by andrewshyichuk
316 MC-PDFT Hessian by papai	0	434	2020-11-11 11:29:09 by papai
317 Basis set error, input is inconsistent! by User12	11	3,014	2020-11-11 11:01:26 by User12
318 Numerical Gradient Failure by moev96	1	807	2020-11-10 14:17:58 by Ignacio
319 How to decide if electronic RASSI-states are doublets (non-Kramer-ion) by Ruebchen	1	703	2020-11-02 10:31:48 by nikolay
320 Reading computed results internally by jmcox2	1	583	2020-10-16 18:47:49 by Ignacio
321 Is the MRCI method in OpenMolcas uncontracted or internally contracted by jxzou	0	898	2020-09-12 04:19:31 by jxzou
322 The flowchart of Single_aniso job by chucksty	0	634	2020-07-16 11:27:33 by chucksty
323 QM/MM Tinker not working with MM3 by Adrian	2	975	2020-07-10 21:17:44 by Adrian
324 Activating UBAR and PLOT under poly_aniso job by chucksty	0	686	2020-06-26 12:19:52 by chucksty
325 Correct input file for poly_aniso by chucksty	4	2,680	2020-06-26 11:28:40 by chucksty
326 DMRG CASPT2 by manna	1	1,417	2020-06-23 12:55:43 by quan.phung
327 Frequency calculation takes too much time when using &MCKINLEY by shuoshuo	1	950	2020-06-18 18:55:53 by Ignacio
328 MCPDFT JOBDFT File by JonKragskow	1	883	2020-06-17 19:18:14 by Ignacio
329 Analytical gradient with cholesky decomposition by MHHsieh	10	5,540	2020-06-10 08:10:35 by Ignacio
330 CASPT2 Energy by SABYASACHI	5	2,104	2020-06-06 11:10:34 by Ignacio

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» Running Calculations

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