Multiwfn forum

chance

Member

Registered: 2026-08-29

Posts: 1

AdNDP on Orca output

Hello,

I am trying to do AdNDP on a DFT calculation I performed in Orca 6.1. When I try to load the Orca .out file or a .47 file, I get the following error: "Error: Cannot found natural population analysis information in the input file!"

The natural population analysis is explicitly requested in my Orca input using !NBO and:
%nbo
  NBOKeyList = "$NBO NPA AONBO=C DMNAO ARCHIVE $END"
end

Can I run AdNDP on an Orca output using different keywords or by changing the file type, or is Gaussian the only option, as shown in the manual?

Thank you!

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,282

Website

Re: AdNDP on Orca output

Hello,

Currently output file of ORCA+NBO is not officially supported by the AdNDP function in Multiwfn.