Natural Localized MOs (NLMOs)

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rbswat
Posts: 1
Joined: Mon Oct 17, 2022 7:28 pm
Full Name: Remi Beaulac
Organization: Swarthmore College

Natural Localized MOs (NLMOs)

Post by rbswat »

I'm not sure if this is a bug or a feature that could potentially be added in the future... I am trying to plot NLMOs (natural localized MOs) using the integrated NBO3.1 in Gaussian16. When I select the standard "Natural Bond Orbitals" option in WebMO (v22), I see that there is an output file named output.nlmo generated, but the file is empty (no numbers for the energy, occupancy, or basis set composition of the NLMOs): somehow, the required data from the NBO output file is not being parsed by WebMO.

Alternatively, If I manually add the NLMO keyword into the $NBO keylist, the resulting WebMO output window does include a new section right after the Natural Bond Orbitals section which is called "Natural Localized Orbitals"; whereas the descriptions correspond well to the NLMO list, WebMO does not assign the occupancy and energy of these NLMOs nor can these be visualized (presumably for the same reason that the output.nlmo file is empty in the first place).

Is there a way to include NLMOs along with the other NBO-type data (NAO, NHO, NBO...) at this point in time in WebMO?

schmidt
Posts: 83
Joined: Sat May 30, 2020 3:00 pm
Full Name: JR Schmidt
Organization: WebMO, LLC

Re: Natural Localized MOs (NLMOs)

Post by schmidt »

This actually does work but is not enabled by default. To "enable" the output of NLMOs in a form that is parsable by WebMO you need to add the following to the NBO keyword list:

AONLMO=W38
DMNLMO=W88
FNLMO=W98

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