Re: Orbital composition analysis with ORCA+NBO

dummy@example.com (sobereva) — Mon, 27 Sep 2021 09:03:48 +0000

Unfortunately, currently this analysis method only supports Gaussian+NBO combination. I intend to implement natural population analysis (NPA) in the next major release of Multiwfn (Multiwfn 3.9), at that time this orbital composition analysis will support wavefunction file of all quantum chemistry codes and will be fully independent of the NBO code.

Orbital composition analysis with ORCA+NBO

dummy@example.com (nesquik91) — Mon, 27 Sep 2021 08:32:54 +0000

Dear users,

I'm trying to do [8 Orbital composition analysis --> 7 Orbital composition analysis by natural atomic orbital (NAO) method] via ORCA5.0+NBO7 programs.
My input files are like below

! PBE tightscf nbo
%nbo
NBOKEYLIST = "$NBO NAOMO AONAO DMNAO $END"
end
%pal nprocs 4 end
%maxcore 6000
* xyz 0 1
c 0 0 0
o 0 0 1.128
*

and with this input,
I got this error message --> [ Error: Cannot found natural population analysis information in the input file!]

Any ideas for solving this issue?
* I loaded .gbw file after setting orca_2mkl path to the setting.ini file.

Thank you for the help.