Re: [Jmol-users] Displaying multiple NBOs

[Bruce T. <bru...@ne...>]

John

You need Dr. Jerry Hagon’s script ‘nbolabel’ to generate filename.46

This is described in my recipes for showing orbitals, at
https://www.staff.ncl.ac.uk/bruce.tattershall/jmolapps/orbitalmethods.html

There is a link there to the actual script
https://www.staff.ncl.ac.uk/bruce.tattershall/jmolapps/nbolabel

The link will display the text of the script, so you can copy and paste from your browser into Notepad, and then transfer it to somewhere suitable to run it.

Best wishes

    Bruce

Bruce Tattershall
Chemistry
Newcastle University
England

From: John Keller [mailto:jwk...@al...]
Sent: 21 March 2019 20:38
To: jmo...@li...
Subject: Re: [Jmol-users] Displaying multiple NBOs

All,
I am able to display multiple NBOs as described.  However it seems that Jmol can read Gaussian NBO output only if  NBO6 is installed and called from the program with the “POP=nbo6read” keyword. If I am running Gaussian with its built-in NBO3, Jmol cannot read the NBO plot files, giving a “supplemental file c:/../filename.46 was not found” message.

Actually, all the information is there in Gaussian/NBO3 plot files – WebMO can read them and display NBOs just fine. BUT, WebMO can only display one MO or NBO at a time.

John Keller


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From: Robert Hanson via Jmol-users<mailto:jmo...@li...>
Sent: Wednesday, March 20, 2019 6:01 AM
To: jmo...@li...<mailto:jmo...@li...>
Cc: Robert Hanson<mailto:ha...@st...>
Subject: Re: [Jmol-users] Displaying multiple NBOs



On Tue, Mar 12, 2019 at 12:18 PM John Keller <jwk...@al...<mailto:jwk...@al...>> wrote:
Hi,
Much as I appreciate Bruce’s feedback on this issue, it does not really address my question. Bruce is creating the .jvxl NBO surface files externally, saving them locally, and loading the surface files with “isosurface” commands. I can do that.

My questions is, “Is it possible to display *multiple* NBO’s after loading the Gaussian/NBO plot output files (.37 and .47 by implication)?” If so, this would vastly simplify, and probably speed up, the NBO surface display process.

NBO is a subclass of MO in Jmol terms.
You get one MO per frame in Jmol. If you want more, you need to load two identical models, show all models, and then display one MO in one model and another in the other.

It's an important feature of Jmol to do it this way.