Multiwfn forum

Moshood

Member

Registered: 2023-02-22

Posts: 2

.uno file from ORCA

Hello all,

I am gettting started with ORCA and using Multiwfn for data anaysis.
My goal is to calculate natural molecular orbitals (UNO) using ORCA and use Multiwfn for Lowdin population analysis for the contribution of each atom to a given nataural orbital.

A single point calculaton on a pre-optimized structure gave the .gbw, .uno, .qro files. I cannot read the .uno file which contain the natural orbitals.

Please, how can I convert this file to a Multiwfn compactible format for my analyses.

Helpful siggestions are highly welcomed. Thank you.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: .uno file from ORCA

.uno has the same format as .gbw. So, you can manually change the suffix of .uno to .gbw, and then use orca_2mkl to convert it to .molden.input file, which can then be loaded by Multiwfn.

Moshood

Member

Registered: 2023-02-22

Posts: 2

Re: .uno file from ORCA

Thank you. This was helpful.