[Jmol-users] Displaying multiple NBOs

[John K. <jwk...@al...>]

Hi All,
Displaying multiple NBOs, where one is an electron pair donor and the other an acceptor, is quite useful in the analysis of various non-covalent complexes. 
I know one can do this in Jmol using .cub files generated by say, WebMO. However, now I am trying to use Jmol to display NBOs directly from Gaussian output. I am using Jmol 14.29.26 for Linux and G09 linked to NBO6. For example, the following input file was used to calculate the NBOs of water, and the resulting h2o.37 file was opened in Jmol. The various NBOs can be displayed using the “NBO n “ command. And an NBO can be modified using cutoff, color, mesh, nofill, resolution, and other modifiers as one would do with the “MO” command.

#N B3LYP/6-31G(d,p) SP GFINPUT POP=(FULL,NBO6Read) 
title 
molecule specification
$NBO file=h2o plot archive $END

However, I am not able to create an NBO isosurface, or display multiple NBOs as isosurfaces, or visualize two NBOs by loading h2o.37 twice, as described for MOs on the  /examples-11/mo/htm page.  Nor can I generate a .jvxl file using a “write” command from a displayed NBO. 

So, is it possible to display multiple NBOs in Jmol starting with the G09/NBO6 output?  

(Also, in Jmol I have not been able to display ANY NBO generated by G09 and the built-in NBO3 function, i.e. the above input file with “NBORead” in place of “NBO6Read”.)

John Keller
University of Alaska Fairbanks
P.S. If you don’t have local access to Gaussian, short jobs can be run on the WebMO working demo site https://www.webmo.net/demoserver/cgi-bin/webmo/login.cgi  (but only NBO3: not NBO6).
P.P.S. To see the Gaussian job referred to above, visit the UAF WebMO site at https://corsair2.cns.uaf.edu/~frank/cgi-bin/webmo/login.cgi .  Log on as guest, pwd webmo. It’s job 13202.



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