QTAIM and NBO analysis of truncated molecular system.

Thandokuhle Ntombela @Thandokuhle-Ntombela

07 June 2017 1 5K Report

Please help

I am using AIM2000 software which evaluates the information about the nature of weak interactions present in molecular systems. My interest is in the topological parameters of electron density and its Laplacian at various critical points. The question is actually based on the L, Laplacian of Rho values you get after generating the Bond Critical Points (BCP's) and their respective bond paths. Do you multiply the value of L, Laplacian of Rho with -4 or not?

Thandokuhle Ntombela

Dear Antarip Halder

In essence, I have already obtained the values you are referring to and with your comment that simply means I am on a right track. Thank you for your response.

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