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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
271 [SOLVED] The input of constrained optimization by MHHsieh	5	3,302	2020-11-26 17:55:37 by moev96
272 RASSCF molecular orbital by David	2	737	2020-11-24 18:00:18 by Ignacio
273 CASPT2 with GASSCF orbitals by Rafael	9	6,202	2020-11-19 11:00:45 by ruslan
274 Computing surface hopping probability by lijingbai2009	0	569	2020-11-19 06:25:30 by lijingbai2009
275 Error in RASSI by SABYASACHI	0	548	2020-11-18 05:33:47 by SABYASACHI
276 Calculation: Molecule on a substrate by moev96	0	501	2020-11-15 21:52:14 by moev96
277 Weird errors in SEWARD and other by andrewshyichuk	12	2,341	2020-11-12 16:13:00 by andrewshyichuk
278 MC-PDFT Hessian by papai	0	385	2020-11-11 11:29:09 by papai
279 Basis set error, input is inconsistent! by User12	11	2,553	2020-11-11 11:01:26 by User12
280 Numerical Gradient Failure by moev96	1	731	2020-11-10 14:17:58 by Ignacio
281 How to decide if electronic RASSI-states are doublets (non-Kramer-ion) by Ruebchen	1	625	2020-11-02 10:31:48 by nikolay
282 Reading computed results internally by jmcox2	1	518	2020-10-16 18:47:49 by Ignacio
283 Is the MRCI method in OpenMolcas uncontracted or internally contracted by jxzou	0	803	2020-09-12 04:19:31 by jxzou
284 The flowchart of Single_aniso job by chucksty	0	579	2020-07-16 11:27:33 by chucksty
285 QM/MM Tinker not working with MM3 by Adrian	2	902	2020-07-10 21:17:44 by Adrian
286 Activating UBAR and PLOT under poly_aniso job by chucksty	0	631	2020-06-26 12:19:52 by chucksty
287 Correct input file for poly_aniso by chucksty	4	2,392	2020-06-26 11:28:40 by chucksty
288 DMRG CASPT2 by manna	1	1,291	2020-06-23 12:55:43 by quan.phung
289 Frequency calculation takes too much time when using &MCKINLEY by shuoshuo	1	831	2020-06-18 18:55:53 by Ignacio
290 MCPDFT JOBDFT File by JonKragskow	1	817	2020-06-17 19:18:14 by Ignacio
291 Analytical gradient with cholesky decomposition by MHHsieh	10	5,130	2020-06-10 08:10:35 by Ignacio
292 CASPT2 Energy by SABYASACHI	5	1,895	2020-06-06 11:10:34 by Ignacio
293 MCKINLEY after RASSCF results in error by andrewshyichuk	7	2,530	2020-05-30 16:05:43 by andrewshyichuk
294 GUGA AND MRCI issues with openmolcas by carlo	2	1,672	2020-05-22 15:26:12 by carlo
295 Error while doing calculation by Mukesh	0	756	2020-05-22 12:05:27 by Mukesh
296 Where is the Density from CASPT2? by gonzalezcr	4	1,496	2020-05-19 19:47:10 by gonzalezcr
297 Convergence problem of CI optimization with QM/MM by panwang	2	1,148	2020-05-15 10:07:23 by panwang
298 Two-electron negative energy error by abid	5	1,788	2020-05-10 18:02:03 by abid
299 ERROR: Abend in RdBsl:Too high angular momentum in by chucksty	3	1,153	2020-04-29 09:00:12 by Ignacio
300 Oscillator strength job by David	6	4,005	2020-04-26 10:47:03 by Ignacio

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» Running Calculations

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