[SEMINAR] XEDA, a fast and multipurpose energy decomposition analysis program.

[gfcaramori]

The XEDA package is presented, in which a quantitative analysis of intermolecular interactions can be performed. The code contains a series of variational EDA methods, including LMO-EDA, GKS-EDA and GKS-EDA(BS) to analyze non-covalent interactions and strong chemical bonds in various environments, including van der Waals interactions, hydrogen bonds, radical–radical interactions and strong covalent bonds.

Ref.: Journal of Computational Chemistry 2021, 42 (32), 2341–2351..

Date: 2022-03-24

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