XEDA, a fast and multipurpose energy decomposition analysis program

XEDA, a fast and multipurpose energy decomposition analysis program

© 2021 Wiley Periodicals LLC.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 42(2021), 32 vom: 15. Dez., Seite 2341-2351
1. Verfasser: Tang, Zhen (VerfasserIn)
Weitere Verfasser: Song, Yanlin, Zhang, Shu, Wang, Wei, Xu, Yuan, Wu, Di, Wu, Wei, Su, Peifeng
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2021
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article
Beschreibung
Zusammenfassung:© 2021 Wiley Periodicals LLC.
A fast and multipurpose energy decomposition analysis (EDA) program, called XEDA, is introduced for quantitative analysis of intermolecular interactions. This program contains a series of variational EDA methods, including LMO-EDA, GKS-EDA and their extensions, to analyze non-covalent interactions and strong chemical bonds in various environments. XEDA is highly efficient with a similar computational scaling of single point energy calculations. Its efficiency and universality are validated by a series of test examples including van der Waals interactions, hydrogen bonds, radical-radical interactions and strong covalent bonds
Beschreibung:Date Revised 15.11.2021
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.26765