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July 17, 2019

Natural Bond Orbital Analysis Log Out | Topics | Search
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WebMO Support Forum » Feature Requests » Natural Bond Orbital Analysis « Previous Next »

Author Message
Thomas Patko
Unregistered guest
Posted on Sunday, February 01, 2009 - 12:19 pm:   

Is it possible to visualize some or all of the print levels of the NBO output from a GAMESS-US or PC-GAMESS/Firefly job?

For example, I have a set of geometry optimized structures on which I have run NBO analysis. In this case, it would be good to at the very least be able to compare the NBO charges rather than the Mulliken or Lowdin as my systems are charged and use diffuse functions in the basis set, in which case the Mulliken and Lowdin charges would not be terribly helpful anyway.

In particular, the export to Excel option from WebMO if it also support the NBO charges would be really good to compare a set of analogous structures/systems for their effect on the charges. Obviously NBO does a lot of other things as well but this is a rather reasonable starting point.

Any thoughts?

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