Molcas Forum

Support and discussions for Molcas and OpenMolcas users and developers

You are not logged in.

Topics: Active | Unanswered

Announcement

Welcome to the Molcas forum.

Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!

You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".

Index
» Running Calculations

Pages: Previous 1 … 10 11 12 13 14 … 22 Next

Running Calculations

Topic	Replies	Views	Last post
331 CASPT2 with GASSCF orbitals by Rafael	9	6,745	2020-11-19 11:00:45 by ruslan
332 Computing surface hopping probability by lijingbai2009	0	718	2020-11-19 06:25:30 by lijingbai2009
333 Error in RASSI by SABYASACHI	0	674	2020-11-18 05:33:47 by SABYASACHI
334 Calculation: Molecule on a substrate by moev96	0	599	2020-11-15 21:52:14 by moev96
335 Weird errors in SEWARD and other by andrewshyichuk	12	3,043	2020-11-12 16:13:00 by andrewshyichuk
336 MC-PDFT Hessian by papai	0	485	2020-11-11 11:29:09 by papai
337 Basis set error, input is inconsistent! by User12	11	3,577	2020-11-11 11:01:26 by User12
338 Numerical Gradient Failure by moev96	1	899	2020-11-10 14:17:58 by Ignacio
339 How to decide if electronic RASSI-states are doublets (non-Kramer-ion) by Ruebchen	1	785	2020-11-02 10:31:48 by nikolay
340 Reading computed results internally by jmcox2	1	664	2020-10-16 18:47:49 by Ignacio
341 Is the MRCI method in OpenMolcas uncontracted or internally contracted by jxzou	0	962	2020-09-12 04:19:31 by jxzou
342 The flowchart of Single_aniso job by chucksty	0	685	2020-07-16 11:27:33 by chucksty
343 QM/MM Tinker not working with MM3 by Adrian	2	1,064	2020-07-10 21:17:44 by Adrian
344 Activating UBAR and PLOT under poly_aniso job by chucksty	0	746	2020-06-26 12:19:52 by chucksty
345 Correct input file for poly_aniso by chucksty	4	2,927	2020-06-26 11:28:40 by chucksty
346 DMRG CASPT2 by manna	1	1,541	2020-06-23 12:55:43 by quan.phung
347 Frequency calculation takes too much time when using &MCKINLEY by shuoshuo	1	1,089	2020-06-18 18:55:53 by Ignacio
348 MCPDFT JOBDFT File by JonKragskow	1	960	2020-06-17 19:18:14 by Ignacio
349 Analytical gradient with cholesky decomposition by MHHsieh	10	5,979	2020-06-10 08:10:35 by Ignacio
350 CASPT2 Energy by SABYASACHI	5	2,326	2020-06-06 11:10:34 by Ignacio
351 MCKINLEY after RASSCF results in error by andrewshyichuk	7	3,046	2020-05-30 16:05:43 by andrewshyichuk
352 GUGA AND MRCI issues with openmolcas by carlo	2	1,995	2020-05-22 15:26:12 by carlo
353 Error while doing calculation by Mukesh	0	891	2020-05-22 12:05:27 by Mukesh
354 Where is the Density from CASPT2? by gonzalezcr	4	1,933	2020-05-19 19:47:10 by gonzalezcr
355 Convergence problem of CI optimization with QM/MM by panwang	2	1,384	2020-05-15 10:07:23 by panwang
356 Two-electron negative energy error by abid	5	2,072	2020-05-10 18:02:03 by abid
357 ERROR: Abend in RdBsl:Too high angular momentum in by chucksty	3	1,396	2020-04-29 09:00:12 by Ignacio
358 Oscillator strength job by David	6	4,552	2020-04-26 10:47:03 by Ignacio
359 Visualizing guess output for complex containing Lanthanides by Arin95	4	1,587	2020-04-21 18:21:11 by Arin95
360 [SOLVED] CASPT2 energies in vacuo differ a lot from that in crystal by David	2	1,035	2020-04-19 03:29:26 by David

Pages: Previous 1 … 10 11 12 13 14 … 22 Next

Index
» Running Calculations

Links: OpenMolcas | Molcas | Manual | Facebook

Board footer

Atom forum feed

Last refresh: Today 23:25:24