<![CDATA[Multiwfn forum / triplet state wfn obtained from Molcas through Molden2aim]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?id=286 Fri, 28 Feb 2020 09:12:49 +0000 FluxBB <![CDATA[Re: triplet state wfn obtained from Molcas through Molden2aim]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=902#p902 I am not quite familiar with CASSCF calculation of Molcas, I suggest you ask developer of Molden2aim code about this question, his E-mail: zouwl[at]nwu.edu.cn

]]> Fri, 28 Feb 2020 09:12:49 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=902#p902 <![CDATA[triplet state wfn obtained from Molcas through Molden2aim]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=901#p901 I am wondering if there is a way to combine alpha and beta occupations and exponents using Multiwfn from a triplet state wfn file generated by Molden2aim. The molden orbitals are obtained from a CASSCF calculation in the triplet state.

When you generate the triplet wfn from a CASSCF calculation using Gaussian, the alpha and beta occupations are combined. So the problem might be Molcas because the output orbitals are always split into alpha and beta.

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