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Newbie Corner

Topic	Replies	Views	Last post
181 Basis set error by rizwan	3	2,247	2018-05-25 12:09:23 by Ignacio
182 How to run efp with openmolcas? by shuoshuo	1	1,176	2018-05-17 12:35:44 by Ignacio
183 Problems in orbital optimization CASSCF by tumitumi123	5	16,501	2018-05-02 12:46:46 by Ignacio
184 Electric field by Sarah	7	3,360	2018-04-28 19:08:57 by Ignacio
185 casscf for CH3I+ Problems in orbital optimization by tumitumi123	0	1,040	2018-04-27 03:19:20 by tumitumi123
186 [SOLVED] EMBQ does not print out charges by mig_riv	4	2,165	2018-04-19 15:34:11 by mig_riv
187 Error I met: Premature abort while writing buffer to disk: Disk full? by Yuanqi Zhai	1	2,790	2018-04-12 14:18:20 by dommett110
188 Energy components in CASSCF by SebastianS	0	843	2018-03-15 14:57:51 by SebastianS
189 excited states -HEXS by Hanros	0	1,206	2018-02-27 13:17:04 by Hanros
190 CIRoot calculation error by Hanros	0	908	2018-02-07 12:51:42 by Hanros
191 Cleanup - doesn't work in Molcas v8.0.15-06-18 by Hanros	2	1,194	2018-01-24 14:36:20 by Hanros
192 Orbital symmetries for Clusters- D6h by Hanros	1	1,277	2018-01-23 10:49:23 by nikolay
193 using internal coordinates (in a seperate file) by oferyko	0	1,349	2018-01-18 11:59:25 by oferyko
194 Choosing right basis set. by Yuanqi Zhai	1	1,043	2018-01-03 21:15:30 by valera
195 CASPT2 with GASSCF wavefunctions by adam	2	1,761	2018-01-03 21:11:06 by valera
196 RASSCF L-edge spectrum by Hanros	2	1,604	2017-12-30 18:46:02 by Hanros
197 Restart a RASSI work by Yuanqi Zhai	4	2,414	2017-12-26 13:51:53 by Yuanqi Zhai
198 ERROR obtained by rizwan	0	1,014	2017-12-20 10:34:25 by rizwan
199 Single-point CASSCF/CASPT2 by huangtf	2	1,966	2017-12-16 12:08:36 by huangtf
200 Problem with choosing the right active space by ordinaryboy	0	876	2017-12-15 13:37:11 by ordinaryboy
201 Convergence problem by sourav	0	943	2017-12-12 16:19:33 by sourav
202 MOLCAS with TINKER calculation won't start (File Molcas-10 not found) by Supervitux	3	2,552	2017-11-10 18:35:48 by niko
203 How to include charge in the input? by 131030015	2	1,911	2017-10-29 20:30:36 by 131030015
204 Is there any function which calculates the value of electric field? by 131030015	0	977	2017-10-29 20:27:15 by 131030015
205 Error while doing calculations in Molcas-8 by rizwan	0	794	2017-10-28 15:45:39 by rizwan
206 [SOLVED] How to change the root when do surface hop by JianLuo	4	2,057	2017-10-28 03:11:48 by JianLuo
207 Error in rasscf (using D2h symmetry) by DanielR	1	2,322	2017-10-24 12:43:50 by Ignacio
208 How to find JobIph files from RASSCF to start RASSI by Yuanqi Zhai	5	4,603	2017-09-26 01:33:39 by Ignacio
209 [SOLVED] RASSCF converge problem for a molecule with D2h symmetry by Slowloris	5	4,919	2017-09-08 03:44:31 by Yuanqi Zhai
210 Applied magnetic field for magnetic susceptibility by sourav	0	1,053	2017-08-25 14:51:10 by sourav

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