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#1 Multiwfn and wavefunction analysis » AdNDP on Orca output » 2026-08-29 23:48:15

chance
Replies: 1

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!

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