Multiwfn forum

Alexey

Member

Registered: 2024-06-28

Posts: 15

.wfn file

Will a function for outputting a .wfn file with promolecular wavefunction be added someday so that only xyz and "atomwfn" can be used to generate this file, and not a .wfn file with real wavefunction, calculated in the same basis as the atoms in "atomwfn"?

Last edited by Alexey (2024-07-20 22:34:15)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: .wfn file

I updated Multiwfn today, now this function can use the file only containing atomic coordinate such as .xyz as input file.