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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
421 [SOLVED] Error with Zmatrix by cymantren	2	1,544	2019-06-23 11:17:26 by cymantren
422 QMMM convergence problem by shuoshuo	3	1,509	2019-06-19 12:39:00 by niko
423 failed RASSI calculation with memory problem? by molcas-user	8	2,639	2019-06-18 21:26:43 by molcas-user
424 MOLCAS SCF module UHF convergence failure by David	1	1,058	2019-06-17 10:30:30 by Ignacio
425 Electric field strength by awysocki	1	993	2019-06-12 16:30:47 by Ignacio
426 [SOLVED] about geometry optimization of doublet with SA-CASSCF by freshman1234	2	1,899	2019-06-11 02:54:05 by freshman1234
427 Is it possible to run casscf calculation using 6-311++G(3df,3pd) basis by sourav ghoshal	3	1,477	2019-06-06 15:40:59 by sourav ghoshal
428 Caspt2 calculation throwing Error in Get_Ln by rdykstra	3	1,615	2019-06-05 14:28:09 by rdykstra
429 Mulliken Analysis in open-shell singlet with RASSCF by imardio	1	876	2019-06-04 11:56:59 by Ignacio
430 building Rydberg basis by daishudaishu	5	2,153	2019-05-30 07:29:44 by Ignacio
431 About solvent effect by Fancy	4	1,534	2019-05-30 02:19:07 by Fancy
432 [SOLVED] Orbitals rotating in CASSCF by LucaBabetto	11	6,397	2019-05-22 08:19:48 by LucaBabetto
433 diffused basis or Rydberg basis by daishudaishu	0	687	2019-05-15 01:08:41 by daishudaishu
434 the problem about putting the orbital of RAS2 into RAS1 by freshman1234	0	778	2019-05-13 02:45:03 by freshman1234
435 QCMaquis standalone keywords in OpenMolcas by LucaBabetto	0	815	2019-05-09 13:33:50 by LucaBabetto
436 How to analyze and visualize the excitation? by daishudaishu	4	2,084	2019-05-07 08:13:13 by Ignacio
437 relax geometry of S1 state by daishudaishu	2	1,189	2019-05-02 08:28:40 by daishudaishu
438 Use Atomic orbitals as input for CASSCF by LucaBabetto	1	927	2019-04-30 17:48:39 by Ignacio
439 Help needed regarding Open_MOLCAS calculations by abid	1	859	2019-04-30 14:33:18 by LucaBabetto
440 Problem in QM/MM optimization by Andrey	0	958	2019-04-29 10:55:00 by Andrey
441 Optimization improvements by cymantren	3	1,663	2019-04-24 16:19:04 by Ignacio
442 [SOLVED] XField not taken into account by Leo Gaspard	2	1,234	2019-04-16 12:46:23 by Leo Gaspard
443 Read Hessian(numerical frequency) from HDF5 by vkj	1	1,163	2019-04-10 14:35:14 by Ignacio
444 Error in RASSCF with PCM by ruiperez	6	2,253	2019-04-08 09:23:42 by ruiperez
445 L-edge calculation by bass	4	1,674	2019-04-02 17:15:48 by bass
446 RASSI related help in open molcas by abid	1	1,012	2019-04-01 15:47:13 by bass
447 openmolcas+tinker QMMM-SCALE and CASROOT keywords usage by shuoshuo	2	1,152	2019-03-31 12:32:02 by shuoshuo
448 How is the Electronic Quadrupole is printed in Molcas by rmarchal	2	1,391	2019-03-28 09:45:56 by rmarchal
449 SOC energies by bass	3	1,246	2019-03-28 09:21:13 by Ignacio
450 SOC error by bass	2	1,247	2019-03-27 22:06:33 by bass

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» Running Calculations

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