Re: [Jmol-users] Natural Bond Orbital Display Issues

[Robert H. <ha...@st...>]

ps - I'm thinking we could do a little work to expand the NBO command. For
example,

NBO LIST

could list the orbitals with their labels. And

NBO "C1-C2"

could go find that in the labels and display it.

Other ideas?

Bob


On Thu, Oct 29, 2020 at 6:21 AM Robert Hanson <ha...@st...> wrote:

> Thank you, John. That was very helpful. I will get this into the
> documentation.
>
> Also, you don't necessarily have to unzip the archive. You can use Jmol's
> zip-entry syntax:
>
> load c:/temp/foo.zip|NBODATA.36
>
> *PNBOs: WH6...b3lyp/vdzNBO type PNBO*
>
> And, also, note that since the .36 file reader will automatically access
> .31 and .46, after this is done, just like for loading .31 explicitly, you
> can then use the NBO TYPE command to switch to the other types directly.
> There is no need to ever LOAD the .31 file.
>
> Bob
>
>

-- 
Robert M. Hanson
Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr


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