Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory

Yirong Mo, Peng Bao, Jiali Gao

Research output: Contribution to journalArticle

139 Scopus citations

Abstract

An interaction energy decomposition analysis method based on the block-localized wavefunction (BLW-ED) approach is described. The first main feature of the BLW-ED method is that it combines concepts of valence bond and molecular orbital theories such that the intermediate and physically intuitive electron-localized states are variationally optimized by self-consistent field calculations. Furthermore, the block-localization scheme can be used both in wave function theory and in density functional theory, providing a useful tool to gain insights on intermolecular interactions that would otherwise be difficult to obtain using the delocalized Kohn-Sham DFT. These features allow broad applications of the BLW method to energy decomposition (BLW-ED) analysis for intermolecular interactions. In this perspective, we outline theoretical aspects of the BLW-ED method, and illustrate its applications in hydrogen-bonding and π-cation intermolecular interactions as well as metal-carbonyl complexes. Future prospects on the development of a multistate density functional theory (MSDFT) are presented, making use of block-localized electronic states as the basis configurations.

Original languageEnglish (US)
Pages (from-to)6760-6775
Number of pages16
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number15
DOIs
StatePublished - Apr 21 2011

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