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#1 2018-05-18 19:33:47

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!

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#2 2018-05-19 14:42:27

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 80
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

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