How to perform the Energy Decomposition Analysis for unrestricted fragments using ADF?

Barsha Chakraborty @Barsha-Chakraborty-2

05 May 2025 0 6K Report

Hi everyone!

I am trying to learn unrestricted EDA (for molecules such as C2F4, tetraaminoallene) using the ADF manual. However, I could not understand the importance of the keyword irrepoccupation and fragoccupation, like in which case which one of them is applicable?

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