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Running Calculations

Topic	Replies	Views	Last post
271 Memory error by rishu	1	2,834	2021-03-01 09:30:18 by Ignacio
272 [SOLVED] How to modify max iterations of CI in CASSCF calculations? by wsr	2	1,084	2021-02-19 05:50:13 by wsr
273 Hessian calculation errors in isotope shifted frequency by lijingbai2009	8	1,621	2021-02-17 22:26:18 by lijingbai2009
274 Atomic Calculations by mcurie747	2	619	2021-02-16 20:51:17 by mcurie747
275 [SOLVED] Inline option for Basis Sets by mcurie747	4	2,025	2021-02-16 18:00:37 by mcurie747
276 wavefunction Overlaps at different geometries by vkj	1	1,139	2021-02-12 12:28:38 by Ignacio
277 Nonadiabatic couplings (NAC) with MCPDft wave function by Adrian	3	1,012	2021-02-10 18:55:37 by Ignacio
278 Orbital Energy by mcurie747	3	854	2021-02-09 16:23:42 by mcurie747
279 Turning on Special properties in Molcas by chucksty	1	570	2021-02-09 09:49:19 by Ignacio
280 [SOLVED] BLB element RASSCF calculation by mcurie747	2	974	2021-02-09 04:39:27 by mcurie747
281 Use XYZ Input with Cartesian Gaussian representation by moev96	7	1,613	2021-02-01 17:14:18 by moev96
282 MP2 natural orbitals by Addiw7	4	2,381	2021-01-29 12:47:05 by moev96
283 NTO ( from RASSI) vs Natural orbitals from RASSCF by vkj	3	1,013	2021-01-15 09:47:06 by Ignacio
284 antisymmetric derivative overlap by Yafu Guan	4	1,331	2021-01-15 09:43:38 by Ignacio
285 Calculating vibrations with CCSDT by andrewshyichuk	0	390	2021-01-14 13:31:12 by andrewshyichuk
286 CASPT2 module aborting without evident error by David	2	1,760	2021-01-14 13:21:39 by andrewshyichuk
287 Zero Field Splitting (D-tensor) calculation by LucaBabetto	5	2,189	2021-01-08 20:15:17 by amanuv
288 How to obtain RasOrb with Improved Virtual Orbitals (IVO) by MQC	4	1,010	2020-12-22 12:32:07 by nikolay
289 How to alter orbitals in RASSCF calculations? by User12	7	3,569	2020-12-08 19:13:07 by valera
290 CASSCF Polarizable embedding by vkj	0	477	2020-11-30 15:18:12 by vkj
291 [SOLVED] The input of constrained optimization by MHHsieh	5	3,461	2020-11-26 17:55:37 by moev96
292 RASSCF molecular orbital by David	2	783	2020-11-24 18:00:18 by Ignacio
293 CASPT2 with GASSCF orbitals by Rafael	9	6,339	2020-11-19 11:00:45 by ruslan
294 Computing surface hopping probability by lijingbai2009	0	608	2020-11-19 06:25:30 by lijingbai2009
295 Error in RASSI by SABYASACHI	0	592	2020-11-18 05:33:47 by SABYASACHI
296 Calculation: Molecule on a substrate by moev96	0	532	2020-11-15 21:52:14 by moev96
297 Weird errors in SEWARD and other by andrewshyichuk	12	2,557	2020-11-12 16:13:00 by andrewshyichuk
298 MC-PDFT Hessian by papai	0	415	2020-11-11 11:29:09 by papai
299 Basis set error, input is inconsistent! by User12	11	2,852	2020-11-11 11:01:26 by User12
300 Numerical Gradient Failure by moev96	1	775	2020-11-10 14:17:58 by Ignacio

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» Running Calculations

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