Publication
Title
A Hirshfeld partitioning of the MP2 correlation energy : method and its application to the benzene dimers
Author
Abstract
In this work a method is presented for the partitioning of MP2 correlation energies through a grid-space partitioning using the iterative Hirshfeld weight function. The correlation energies are partitioned into mono- and diatomic contributions using two alternative schemes, which allow different levels of parallelization. The method is tested on a set of 24 molecules containing various atoms, leading to the conclusion that, while the numerical results of the two schemes slightly differ, the chemical information contained in them is similar. The method is subsequently applied to the analysis of the interaction energy of three benzene dimers.
Language
English
Source (journal)
Journal of chemical theory and computation
Publication
2011
ISSN
1549-9618
Volume/pages
7:7(2011), p. 2049-2058
ISI
000292617900006
Full text (Publishers DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 30.08.2011
Last edited 13.04.2017
To cite this reference