The difference of MO (CMO) calculated by Gaussian and NBO.

The difference of MO (CMO) calculated by Gaussian and NBO.

Postby andrewtaylor » Tue Dec 19, 2017 8:52 am

Sometimes we need to analyse NBO of Canonical Molecular Orbitals. I don't know whether the MO calculated by Gaussian is the same as the Canonical Molecular Orbitals calculated by NBO6 Module.
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Re: The difference of MO (CMO) calculated by Gaussian and

Postby ericg » Wed Dec 20, 2017 4:37 pm

Yes, the MOs that NBO analyzes in Gaussian/NBO6 calculations are provided by Gaussian.

Eric
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