Questions tagged [bond-order]

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How to analyze density of states?

I have plotted the density of states (DOS) for my System with Hydrogen-rich and hydrogen lean . When the system is Hydrogen lean, the valence band maximum (HOMO) shifted towards Fermi level and ...
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What is physical significance of ICOOP and ICOHP values in LOBSTER

I have calculated the ICOOP and ICOHP values using LOBSTER for my molecule. I know a very little that every ICOOP tells the number of electrons shared between the two bonded atoms, and every ICOHP ...