Energy partitioning scheme based on self-consistent method for subsystems populational space approach

Energy partitioning scheme based on self-consistent method for subsystems : populational space approach

Copyright © 2010 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 32(2011), 6 vom: 30. Apr., Seite 1054-64
1. Verfasser: De Silva, Piotr (VerfasserIn)
Weitere Verfasser: Korchowiec, Jacek
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2011
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Boranes Water 059QF0KO0R Ammonia 7664-41-7
Beschreibung
Zusammenfassung:Copyright © 2010 Wiley Periodicals, Inc.
The refinement of the previously proposed energy partitioning scheme, self-consistent charge and configuration method for subsystems (Korchowiec and Uchimaru, J Chem Phys 2000, 112, 1623), is proposed. Our new realization takes rigorously into account all the interactions between subsystems and guarantees proper symmetry of the intermediate wavefunctions. In addition, the scheme is supplemented with natural orbitals for chemical valence to trace the charge reorganization during polarization and charge transfer steps. The water dimer and ammonia borane are used to illustrate the proposed formalism
Beschreibung:Date Completed 14.06.2011
Date Revised 21.11.2013
published: Print-Electronic
Citation Status MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.21685