How to identify the transition (whether σ -σ* or π -π*) between donor NBO and acceptor NBO in NBO analysis?

05 May 2018 1 5K Report

In the Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis I am not able to identify the transition (whether σ -σ* or π -π*) between donor NBO and acceptor NBO. Kindly help me in this regard. I am attaching here nbo output of water molecule.

Hirak Chatterjee

Practically the argument follows the extinction characteristics. I think the in silico treatment also will follow the same.

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