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Application of the localized representation for studying interaction energies
Author(s) -
Kozmutza C.,
Kapuy E.,
Evleth E. M.,
Pipek J.,
Trézl L.
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)57:4<775::aid-qua25>3.0.co;2-y
Subject(s) - interaction energy , perturbation theory (quantum mechanics) , representation (politics) , statistical physics , perturbation (astronomy) , configuration interaction , charge (physics) , energy transfer , physics , energy (signal processing) , interaction model , dispersion (optics) , theoretical physics , quantum mechanics , chemical physics , computer science , molecule , politics , world wide web , political science , law
It has already been shown that the use of the localized many‐body perturbation theory ( LMBPT ) makes its possible to calculate the interaction energy at the correlated level in a straightfoward way. In this article, we show that the correlated part of the interaction energy, furthermore, can simply be decomposed into dispersion and charge‐transfer contributions using the LMBPT scheme. The CH 2 O + NH 3 model system was chosen for the above study. © 1996 John Wiley & Sons, Inc.