Multiwfn forum

ethan

Member

Registered: 2020-02-28

Posts: 1

triplet state wfn obtained from Molcas through Molden2aim

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.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: triplet state wfn obtained from Molcas through Molden2aim

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