Molecular energy decompositions
Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O. Box 17, Hungary
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Energy decomposition is a valuable tool for understanding the results of a quantum chemical calculation and connecting them with the genuine chemical concepts. We are summarizing here some of our results obtained in the last decade, and a new scheme is proposed which is capable to solve the problems which previously remained open.
© Owned by the authors, published by EDP Sciences, 2012