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I'm a little bit lost with NBO (natural bond orbital) analysis in Gaussian. I was told that pop=NBO in Gaussian gives me the charges of atoms, but that the NBO program can give the composition of a "localized orbitals".

Is it possible to perform this latter type of analysis in Gaussian or can we only extract NBO charges?

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    $\begingroup$ Gaussian actually is generally packaged with version 3 of the NBO program, as well as having an interface to more recent versions of NBO. Could you clarify what you mean/what you want in terms of getting the composition of an orbital? $\endgroup$
    – Tyberius
    Commented Jun 21, 2022 at 15:19
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    $\begingroup$ In short, different program packages contain different versions of the NOB program (and corresponding interface), see examples: nbo6.chem.wisc.edu/affil_css.htm @Tyberius I think you can/should expand your commnet to an answer. $\endgroup$
    – Greg
    Commented Jun 22, 2022 at 2:11
  • $\begingroup$ I gave my +1 long ago, but I wonder if you can update us since it's been 6+ months? Were the comments by Greg and Tyberius useful? Did you figure out the answer? Is this still problem for you? $\endgroup$ Commented Dec 31, 2022 at 3:21
  • $\begingroup$ I think it's enough thank you $\endgroup$
    – diamond999
    Commented Dec 31, 2022 at 10:15

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I asked if the comment by Tyberius:

"Gaussian actually is generally packaged with version 3 of the NBO program, as well as having an interface to more recent versions of NBO. Could you clarify what you mean/what you want in terms of getting the composition of an orbital?"

and the comment by Greg:

"In short, different program packages contain different versions of the NOB program (and corresponding interface), see examples: nbo6.chem.wisc.edu/affil_css.htm @Tyberius I think you can/should expand your commnet to an answer."

were enough to answer their question, and they replied with:

"I think it's enough thank you."

So this question no longer needs to be in the unanswered queue, but it doesn't need to be closed either, since it got an "answer".

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