ReviewPhysical chemistry chemical physics : PCCP2011
Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory.
Review in Physical chemistry chemical physics : PCCP, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 50 papers.
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Who cites it
50 citing papers in PubMed.
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- External electric fields drive the formation of P → C dative bonds.Chemical science · 2025Article
- The nature of halogen bonding: insights from interacting quantum atoms and source function studies.IUCrJ · 2025Article
- On the entanglement of chromophore and solvent orbitals.The Journal of chemical physics · 2025Article
- An efficient and flexible approach for local distortion: distortion distribution analysis enabled by fragmentation.Chemical science · 2025Article
- A Density Functional Valence Bond Study on the Excited States.Molecules (Basel, Switzerland) · 2025Article
- Excited-State Energy Decomposition Analysis.Annual reports in computational chemistry · 2025Article
- Conformational Preference of Lithium Polysulfide Clusters LiInorganic chemistry · 2024Article
- Review
- Quantifying the Intrinsic Strength of C-H⋯O Intermolecular Interactions.Molecules (Basel, Switzerland) · 2023Article
- Excimer Energies.The journal of physical chemistry letters · 2023Article
- Minimal Active Space: NOSCF and NOSI in Multistate Density Functional Theory.Journal of chemical theory and computation · 2022Review
- The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods.Journal of molecular modeling · 2022Article
- The Importance of Electrostatics and Polarization for Noncovalent Interactions: Ionic Hydrogen Bonds vs Ionic Halogen Bonds.Journal of molecular modeling · 2022Article
- Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory.Chemical science · 2022Review
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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.
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