Multiwfn forum

mbergami

Member

Registered: 2020-01-12

Posts: 9

How to convert two .molden files (alpha and beta orbitals)?

Hi everyone,

My question is how could I convert two .molden files from alpha and beta orbitals into just one .wfn file? I know how to convert just one .molden file into a .wfn with Multiwfn program.

I need this .wfn to calculate the spin density of electrons, because actually I have a .molden of alpha electrons and other for beta electrons.

Thanks,

Mateus Bergami

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: How to convert two .molden files (alpha and beta orbitals)?

Dear Mateus Bergami,

Please first using Multiwfn separately convert the two .molden files to two .wfn files, and then manually merge them into one via text editor. Because the format of .wfn file is quite simple, you can easily realize this. Note that "examples\H2O_m3ub3lyp.wfn" is a .wfn file with alpha and beta MOs, you can take it as an example.

Best,

Tian