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» Running Calculations

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Running Calculations

Topic	Replies	Views	Last post
241 Recreate / refresh interface files while keeping integrals by andrewshyichuk	0	529	2021-03-22 11:46:13 by andrewshyichuk
242 CI Vectors with spin-orbit by chemphys	0	502	2021-03-14 20:01:18 by chemphys
243 NANs encountered errors by thomasmalcomson	1	798	2021-03-12 13:40:32 by Ignacio
244 DIIS Extrapolation and Frozen in CCSDT by andrewshyichuk	0	452	2021-03-11 20:07:25 by andrewshyichuk
245 Clean termination of a running job by andrewshyichuk	1	556	2021-03-11 09:47:56 by Ignacio
246 How to de-contract ANO-RCC s-functions properly? by laumot	5	1,388	2021-03-09 01:27:20 by laumot
247 XMS-CASPT2 properties by Leo	1	677	2021-03-05 13:57:19 by stefabat
248 SCF: Number of density matrices in core / orbital deletion by andrewshyichuk	1	496	2021-03-03 18:54:55 by andrewshyichuk
249 Issue in calculation by rishu	1	721	2021-03-03 17:01:12 by andrewshyichuk
250 [SOLVED] "Error in FindErrorLine" in Seward by andrewshyichuk	5	1,201	2021-03-01 16:50:48 by andrewshyichuk
251 Memory error by rishu	1	2,515	2021-03-01 09:30:18 by Ignacio
252 [SOLVED] How to modify max iterations of CI in CASSCF calculations? by wsr	2	972	2021-02-19 05:50:13 by wsr
253 Hessian calculation errors in isotope shifted frequency by lijingbai2009	8	1,528	2021-02-17 22:26:18 by lijingbai2009
254 Atomic Calculations by mcurie747	2	575	2021-02-16 20:51:17 by mcurie747
255 [SOLVED] Inline option for Basis Sets by mcurie747	4	1,890	2021-02-16 18:00:37 by mcurie747
256 wavefunction Overlaps at different geometries by vkj	1	1,082	2021-02-12 12:28:38 by Ignacio
257 Nonadiabatic couplings (NAC) with MCPDft wave function by Adrian	3	934	2021-02-10 18:55:37 by Ignacio
258 Orbital Energy by mcurie747	3	787	2021-02-09 16:23:42 by mcurie747
259 Turning on Special properties in Molcas by chucksty	1	530	2021-02-09 09:49:19 by Ignacio
260 [SOLVED] BLB element RASSCF calculation by mcurie747	2	854	2021-02-09 04:39:27 by mcurie747
261 Use XYZ Input with Cartesian Gaussian representation by moev96	7	1,458	2021-02-01 17:14:18 by moev96
262 MP2 natural orbitals by Addiw7	4	2,257	2021-01-29 12:47:05 by moev96
263 NTO ( from RASSI) vs Natural orbitals from RASSCF by vkj	3	940	2021-01-15 09:47:06 by Ignacio
264 antisymmetric derivative overlap by Yafu Guan	4	1,213	2021-01-15 09:43:38 by Ignacio
265 Calculating vibrations with CCSDT by andrewshyichuk	0	356	2021-01-14 13:31:12 by andrewshyichuk
266 CASPT2 module aborting without evident error by David	2	1,610	2021-01-14 13:21:39 by andrewshyichuk
267 Zero Field Splitting (D-tensor) calculation by LucaBabetto	5	2,057	2021-01-08 20:15:17 by amanuv
268 How to obtain RasOrb with Improved Virtual Orbitals (IVO) by MQC	4	915	2020-12-22 12:32:07 by nikolay
269 How to alter orbitals in RASSCF calculations? by User12	7	3,282	2020-12-08 19:13:07 by valera
270 CASSCF Polarizable embedding by vkj	0	441	2020-11-30 15:18:12 by vkj

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» Running Calculations

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