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 … 8 9 10 11 12 … 22 Next

Running Calculations

Topic	Replies	Views	Last post
271 Embedding (using AIMPs and XField) using finite nucleus error/question by laumot	8	1,698	2021-04-29 22:18:13 by roland
272 How to obtain Electronic level for an isotopes based complex? by amanuv	1	582	2021-04-27 08:20:33 by Ignacio
273 Relaxed scan with a dummy atom by FedCpp	1	1,051	2021-04-19 13:20:16 by Ignacio
274 NaN when asking for AMFI by FAguilar	4	1,242	2021-04-17 16:52:45 by FAguilar
275 [SOLVED] Problem with RASSCF using symmetry by Tarcyrian	5	1,653	2021-04-14 17:22:28 by Ignacio
276 How does the molecule geometry orientation affect the SOC calculation? by Benchenh	1	697	2021-04-12 12:16:44 by nikolay
277 State-Averaged CASSCF calculations with different spin multiplicty by freshman1234	4	2,561	2021-04-12 09:01:00 by Ignacio
278 Mirrored (flipped) Molcas banner [LIKELY SOLVED] by andrewshyichuk	3	9,083	2021-04-08 16:08:36 by valera
279 Recreate / refresh interface files while keeping integrals by andrewshyichuk	0	575	2021-03-22 11:46:13 by andrewshyichuk
280 CI Vectors with spin-orbit by chemphys	0	553	2021-03-14 20:01:18 by chemphys
281 NANs encountered errors by thomasmalcomson	1	915	2021-03-12 13:40:32 by Ignacio
282 DIIS Extrapolation and Frozen in CCSDT by andrewshyichuk	0	504	2021-03-11 20:07:25 by andrewshyichuk
283 Clean termination of a running job by andrewshyichuk	1	614	2021-03-11 09:47:56 by Ignacio
284 How to de-contract ANO-RCC s-functions properly? by laumot	5	1,572	2021-03-09 01:27:20 by laumot
285 XMS-CASPT2 properties by Leo	1	815	2021-03-05 13:57:19 by stefabat
286 SCF: Number of density matrices in core / orbital deletion by andrewshyichuk	1	561	2021-03-03 18:54:55 by andrewshyichuk
287 Issue in calculation by rishu	1	810	2021-03-03 17:01:12 by andrewshyichuk
288 [SOLVED] "Error in FindErrorLine" in Seward by andrewshyichuk	5	1,437	2021-03-01 16:50:48 by andrewshyichuk
289 Memory error by rishu	1	2,897	2021-03-01 09:30:18 by Ignacio
290 [SOLVED] How to modify max iterations of CI in CASSCF calculations? by wsr	2	1,149	2021-02-19 05:50:13 by wsr
291 Hessian calculation errors in isotope shifted frequency by lijingbai2009	8	1,700	2021-02-17 22:26:18 by lijingbai2009
292 Atomic Calculations by mcurie747	2	647	2021-02-16 20:51:17 by mcurie747
293 [SOLVED] Inline option for Basis Sets by mcurie747	4	2,097	2021-02-16 18:00:37 by mcurie747
294 wavefunction Overlaps at different geometries by vkj	1	1,180	2021-02-12 12:28:38 by Ignacio
295 Nonadiabatic couplings (NAC) with MCPDft wave function by Adrian	3	1,098	2021-02-10 18:55:37 by Ignacio
296 Orbital Energy by mcurie747	3	897	2021-02-09 16:23:42 by mcurie747
297 Turning on Special properties in Molcas by chucksty	1	604	2021-02-09 09:49:19 by Ignacio
298 [SOLVED] BLB element RASSCF calculation by mcurie747	2	1,019	2021-02-09 04:39:27 by mcurie747
299 Use XYZ Input with Cartesian Gaussian representation by moev96	7	1,756	2021-02-01 17:14:18 by moev96
300 MP2 natural orbitals by Addiw7	4	2,488	2021-01-29 12:47:05 by moev96

Pages: Previous 1 … 8 9 10 11 12 … 22 Next

Index
» Running Calculations

Links: OpenMolcas | Molcas | Manual | Facebook

Board footer

Atom forum feed

Last refresh: Today 13:56:23