NLMO Plot File

NLMO Plot File

Postby scottyd » Thu Feb 12, 2015 12:56 pm


When I use the plot and nlmo commands on an open-shell calculation, FILE.39 only contains the beta spins portion of the expected file. Is there a fix to this issue, or just something I'm missing? I'm using NBO 5.0, installed with QChem.

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Joined: Thu Feb 12, 2015 12:54 pm

Re: NLMO Plot File

Postby ericg » Thu Feb 12, 2015 8:07 pm


I suspect that's a bug in the old code. Either NBO 5.9 nor NBO6 reveal the problem. I'd recommend upgrading to the latter.

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