Multiwfn forum / Molecular orbital composition analysis with NAO method and Molpro

Re: Molecular orbital composition analysis with NAO method and Molpro

dummy@example.com (sobereva) — Sat, 19 May 2018 14:42:27 +0000

Dear Laura,

Unfortunately, for Molpro it is currently impossible to carry out NAO orbital composition analysis via Multiwfn...

Tian

Molecular orbital composition analysis with NAO method and Molpro

dummy@example.com (Laura) — Fri, 18 May 2018 19:33:47 +0000

Dear Multiwfn forum,

I am a Molpro user and want to do a Molecular orbital composition analysis with NAO method. What should I do in Molpro to generate the output file that Multiwfn can import?

Thanks!