-

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

dummy@example.com (jxzou) — Fri, 03 Nov 2023 13:27:33 +0000

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

dummy@example.com (alpetto) — Sun, 06 Mar 2022 14:03:01 +0000

Dear Tian,
OK, thanks.
Best,
Alessandro

dummy@example.com (sobereva) — Fri, 04 Mar 2022 13:14:36 +0000

Dear Alessandro,

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

Best regards,

Tian

dummy@example.com (alpetto) — Fri, 04 Mar 2022 11:15:19 +0000

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