A Cost Effective Scheme for the Highly Accurate Description of Intermolecular Binding in Large Complexes

A Cost Effective Scheme for the Highly Accurate Description of Intermolecular Binding in Large Complexes

There has been a growing interest in quantitative predictions of the intermolecular binding energy of large complexes. One of the most important quantum chemical techniques capable of such predictions is the domain-based local pair natural orbital (DLPNO) scheme for the coupled cluster theory with s...

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Bibliographic Details
Main Authors: Jiří Czernek, Jiří Brus, Vladimíra Czerneková
Format: Article
Language:English
Published: MDPI AG 2022-12-01
Series:International Journal of Molecular Sciences
Subjects:
noncovalent interactions
intermolecular binding
CCSD(T)
DLPNO
DFT-SAPT
Online Access:https://www.mdpi.com/1422-0067/23/24/15773

Internet

https://www.mdpi.com/1422-0067/23/24/15773

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