Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
Pages: 1
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.
Pages: 1