22 December 2021 2 4K Report

What keyword should I use to get all the NLMO that contributions to Atom in different portions(ex: Sigma-zz) using Gaussian and NBO7.0?

I calculated the NLMO by using the keyword ''NMR=GIAO pop=NCSall IOp(6/65=-1)'' in NBO3.0.

But, it does not work for NBO7.0.

Thanks!!!

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