Non-Dynamical (Static) Electron Correlation: Bond Breaking in Quantum Chemistry

Learn about non-dynamical electron correlation, when it's important, and how to model it with multireference / multiconfigurational methods in quantum chemistry

[@jungsdao1]

"Dangerous as trying to using single reference method to bond breaking process" what a analogy!

[@prasantabandyopadhyay2210]

Any video on dynamical correlation professor?

[@basnetr]

Is configuration the same thing as reference?

[@DavidSherrill1]

No! Reference refers to the "special" configuration that all the other configurations are generated from

[@basnetr]

thank you for the reply! So, is it the case there are a multitude of configurations being considered in a configuration interaction but when people say they are doing multireference calculation they are at most considering two references.

[@basnetr]

in one of the last slides your wording was multi-configuration / multi-reference calculations . that was why I asked the initial question.

[@basnetr]

I have heard some presenters say multi-determinantal is multi-reference but a determinant corresponds to one configuration I believe. An excited configuration (one that is obtained by jumping one of the electron to a virtual state ) is a different determinant than the ground configuration(where no electron has been upped into any virtual orbital) . In that regards maybe I can say the bottom rung configuration in the, say vertically stacked determinants like that maybe is called one reference then?

[@basnetr]

Have you authored any textbook? Or is there one you recommend ? I am sorry to have inundated you with questions.