Re: triplet state wfn obtained from Molcas through Molden2aim

dummy@example.com (sobereva) — Fri, 28 Feb 2020 09:12:49 +0000

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

triplet state wfn obtained from Molcas through Molden2aim

dummy@example.com (ethan) — Fri, 28 Feb 2020 08:07:37 +0000

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.