Coupled-Cluster Density-Based Many-Body Expansion

While CCSD­(T) is often considered the “gold standard” of computational chemistry, the scaling of its computational cost as N7 limits its applicability for large and complex molecular systems. In this work, we apply the density-based many-body expansion [ Int. J. Quantum Chem. 2020, 120, e26228 ] in...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2023-11, Vol.127 (43), p.9139-9148
Hauptverfasser:	Focke, Kevin, Jacob, Christoph R.
Format:	Artikel
Sprache:	eng
Schlagworte:	A: New Tools and Methods in Experiment and Theory
Online-Zugang:	Volltext
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