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The extended CC2 model ECC2.

Authors :
Myhre, Rolf Heilemann
Sánches de Merás, Alfredo M.J.
Koch, Henrik
Source :
Molecular Physics. Jul2013, Vol. 111 Issue 9-11, p1109-1118. 10p.
Publication Year :
2013

Abstract

We present a size-extensive extension to the CC2 model that avoids the complications with quasi-degeneracies that are present in the CC2 model and related perturbation theory-based approaches. The formulation also provides a consistent model for treating different parts of a molecular system at different levels of electron correlation. Such a subsystem approach leads to large reductions in the computational requirements without compromising the accuracy. In this initial study, we focus on static molecular properties. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00268976
Volume :
111
Issue :
9-11
Database :
Academic Search Index
Journal :
Molecular Physics
Publication Type :
Academic Journal
Accession number :
89571331
Full Text :
https://doi.org/10.1080/00268976.2013.798435