Ashok Singh Bahota

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Questions related from Ashok Singh Bahota

What is the meaning of negative value of Bond Order in Mayer Bond order analysis?

I was trying to calculate the Bond Order in the amino acid-nanocluster complex. When I use MultiWfn to calculate Mayer Bond Order, I found negative values, What is the meaning of negative Bond...

03 July 2023 6,883 0 View

In Overlap Population density of state (OPDOS), how do we know that which peak correspond to which molecular orbits?

I am following tutorial of Multiwfn (Multiwfn (sobereva.com)). In its tutorial () on page 516 there is a plot of DOS (image and corresponding discussion attached). In the plot green line shows...

26 July 2021 8,948 4 View