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: 1,624

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: 3

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

Hi, Alessandro,
you can use the utility fch2com in the open source program MOKIT to do that. For example, running

fch2com h2o.fch

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