Molecular energy decompositions

Research output: Contribution to journalConference article

Abstract

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.

Original languageEnglish
Article number02002
JournalEPJ Web of Conferences
Volume34
DOIs
Publication statusPublished - Dec 1 2012
EventFrom Quantum Chemistry to Astrophysics: A Tribute to Pierre Valiron, QCA 2010 - Grenoble, France
Duration: Oct 5 2010Oct 5 2010

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ASJC Scopus subject areas

  • Physics and Astronomy(all)

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