Enhancement of energy decomposition analysis in fragment molecular orbital calculations

Enhancement of energy decomposition analysis in fragment molecular orbital calculations

© 2023 Wiley Periodicals LLC.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 45(2024), 12 vom: 05. März, Seite 898-902
1. Verfasser: Matsuoka, Sota (VerfasserIn)
Weitere Verfasser: Sakakura, Kota, Akinaga, Yoshinobu, Akisawa, Kazuki, Okuwaki, Koji, Doi, Hideo, Mochizuki, Yuji
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2024
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article RESP charge dispersion interaction energy decomposition analysis fragment molecular orbital method
Beschreibung
Zusammenfassung:© 2023 Wiley Periodicals LLC.
Energy decomposition analysis is one of the most attractive features of fragment molecular orbital (FMO) calculations from the point of view of practical applications. Here we report some enhancements for PIEDA in the ABINIT-MP program. One is a separation of the dispersion-type stabilization from the electron correlation energy, traditionally referred to as the "dispersion interaction" (DI). Another is an alternative evaluation of the electrostatic (ES) interaction using the restrained electrostatic potential (RESP) charges. The GA:CT stacked base pair and the Trp-Cage miniprotein were used as illustrative examples
Beschreibung:Date Revised 21.03.2024
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.27297