Multiwfn forum

alpetto

Member

Registered: 2022-03-04

Posts: 2

Using MOs/NOs in Gaussian checkpoint as initial guess for Molpro

Hello,
I used your excellent script to convert MOs/NOs in a Gaussian checkpoint into a ORCA gbw file.

Is there a way to convert the MOs/NOs in a Gaussian checkpoint file into a file that can be read as initial guess by Molpro?

Thank you
Best Regards,
Alessandro

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: Using MOs/NOs in Gaussian checkpoint as initial guess for Molpro

Dear Alessandro,

Sorry, AFAIK there is no convenient way or corresponding script to do that.

Best regards,

Tian

alpetto

Member

Registered: 2022-03-04

Posts: 2

Re: Using MOs/NOs in Gaussian checkpoint as initial guess for Molpro

Dear Tian,
OK, thanks.
Best,
Alessandro

jxzou

Member

Registered: 2023-09-11

Posts: 6

Re: Using MOs/NOs in Gaussian checkpoint as initial guess for Molpro

Hi, Alessandro,
you can use the utilityfch2comin the open source programMOKITto do that. For example, running

fch2com h2o.fch

will generate a Molpro input file h2o.com and an orbital file h2o.a