Multiwfn forum

Laura

Member

Registered: 2018-05-18

Posts: 1

Molecular orbital composition analysis with NAO method and Molpro

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!

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,154

Website

Re: Molecular orbital composition analysis with NAO method and Molpro

Dear Laura,

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

Tian