Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters

Fragmentation methods based on the many-body expansion offer an attractive approach for the quantum-chemical treatment of large molecular systems, such as molecular clusters and crystals. Conventionally, the many-body expansion is performed for the total energy, but such an energy-based many-body ex...

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Veröffentlicht in:	Journal of chemical theory and computation 2021-07, Vol.17 (7), p.4144-4156
Hauptverfasser:	Schmitt-Monreal, Daniel, Jacob, Christoph R
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical treatment Density functional theory Electron density Energy Fragmentation Isomers Molecular clusters Polarization Quantum chemistry Quantum Electronic Structure
Online-Zugang:	Volltext
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