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 … 6 7 8 9 10 … 22 Next

Running Calculations

Topic	Replies	Views	Last post
211 ERROR: Making explicit Hamiltonian failed by chipmunk	7	2,545	2022-07-12 04:07:14 by chipmunk
212 Solvent treatment in MC-PDFT calculations by chipmunk	1	471	2022-07-09 10:14:26 by chipmunk
213 [SOLVED] Spin-orbit coupling between siglet and triplet states by maheshg	6	18,178	2022-07-08 09:13:01 by chipmunk
214 Add new basis set to Openmolcas by aldo_morterac	3	2,358	2022-07-07 09:27:35 by chipmunk
215 Problem in verifying calculations in openmolcas by Kalpa	5	2,441	2022-07-05 07:54:50 by Kalpa
216 Problem RASSI Disk Full by rmarchal1	1	709	2022-06-30 13:26:08 by Ignacio
217 nonadiabatic coupling is mass weighetd or not by PIjush Karak	2	594	2022-06-14 09:30:05 by PIjush Karak
218 About scanning in different coordinate and file saving by jiang663	1	935	2022-06-14 08:03:19 by Ignacio
219 SOC calculation by David	1	881	2022-06-13 09:01:17 by Ignacio
220 [SOLVED] Geometry optimization - SLAPAF: "Error in Int2Car" by PabloR0	2	995	2022-05-30 09:47:34 by PabloR0
221 How to alter an n orbitals to active space? by xyin	4	1,424	2022-05-27 12:42:36 by lijingbai2009
222 How to solve the low Reference weight？ by xyin	2	1,088	2022-05-26 03:27:10 by xyin
223 Compute the gradient contribution over a specific dihedral by alejandro	0	450	2022-05-25 18:51:31 by alejandro
224 I/O error in MS-RASPT2 calculation by kaoru	1	831	2022-05-19 08:23:51 by Ignacio
225 Nonadiabatic coupling calculation using CASSCF and CASPT2 method by PIjush Karak	4	1,266	2022-05-19 05:02:23 by PIjush Karak
226 DMRG - MPSSI bug by laumot	0	511	2022-05-13 22:34:06 by laumot
227 How to scan reaction coordinates by jiang663	1	881	2022-05-02 12:34:23 by Ignacio
228 Removing large contributions to CASPT2 by bwada	0	427	2022-04-27 20:56:35 by bwada
229 Index problem related to the roots of the triplet level in NAC by PIjush Karak	6	1,007	2022-04-19 20:48:44 by PIjush Karak
230 slurmstepd: error: *** JOB 733512 ON cn011 CANCELLED AT 2022-04-05T23: by Kalpa	1	5,399	2022-04-11 08:27:54 by Ignacio
231 Problem with FindTS & RASSCF by cymantren	1	1,179	2022-04-07 08:14:07 by Ignacio
232 Localisation problem (Partition in fragments) by ChiTienHsieh	1	628	2022-04-07 04:38:25 by ChiTienHsieh
233 How to change the value of SPAN factor for Cholesky decomposition? by rayinyin	1	449	2022-03-29 11:47:59 by Ignacio
234 [SOLVED] Negative Two-Electron Energy by SSirimatayanant	7	1,630	2022-03-23 20:03:07 by blakeadam
235 The ONEINT file does not exist by Mohammed Obies AL-Nafee	1	774	2022-03-17 13:14:06 by Ignacio
236 dipole oscillator strength calculation by carra	0	467	2022-03-11 18:21:40 by carra
237 memory error by Mohammed Obies AL-Nafee	1	808	2022-03-09 09:14:17 by Ignacio
238 MP2 based on ROHF wave function by mradon	3	1,048	2022-03-02 14:10:16 by mradon
239 About one electron density matrix in Molecular basis output by jiang663	1	486	2022-03-02 10:32:29 by Ignacio
240 Availability of orbital-free embedding gradients by JakobS	2	669	2022-02-15 09:49:53 by JakobS

Pages: Previous 1 … 6 7 8 9 10 … 22 Next

Index
» Running Calculations

Links: OpenMolcas | Molcas | Manual | Facebook

Board footer

Atom forum feed

Last refresh: Today 13:45:37