Multiwfn forum

choconostle123

Member

Registered: 2020-09-16

Posts: 14

from fchk produce wfx with virtual orbitals

Hello, I want to convert an FCHK file from a Gaussian calculation to a WFX file, including both occupied and virtual orbitals. My question is: is this possible?

Thank you very much for your support Best regards,

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,965

Website

Re: from fchk produce wfx with virtual orbitals

You need to modify "subroutine outwfx" in source code file fileIO.f90 of Multiwfn and recompile.
In this subroutine, please note lines including "if (MOocc(imo)/=0D0) " and "if (MOocc(imo)==0D0)", you can easily realize your aim by properly modifying corresponding parts.