QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on October 11, 2016, 11:11

Title: Molecular orbital diagram
Post by: GJK on October 11, 2016, 11:11

Hi,

Is it possible to make the molecular orbital diagram through ATK???
Kindly provide the necessary tips.
The MO diagram describes about the stability of structure formation and also tells about the diamagnetic/paramagnetic nature of the structure.if we have 20 atoms we can draw but since wehave around 325 valence electrons we need your help.

Title: Re: Molecular orbital diagram
Post by: Petr Khomyakov on October 11, 2016, 12:26

As a tip, I may say that according to this article https://en.wikipedia.org/wiki/Molecular_orbital_diagram, the MO diagram analysis is qualitative and mainly suited for very small structures/molecules.  Having 325 electrons seems to refer to a relatively large system.