TY - JOUR
T1 - A Hirshfeld partitioning of the MP2 correlation energy
T2 - Method and its application to the benzene dimers
AU - Krishtal, Alisa
AU - Vyboishchikov, Sergei F.
AU - Van Alsenoy, Christian
N1 - Copyright:
Copyright 2011 Elsevier B.V., All rights reserved.
PY - 2011/7/12
Y1 - 2011/7/12
N2 - 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.
AB - 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.
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U2 - 10.1021/ct200062j
DO - 10.1021/ct200062j
M3 - Article
AN - SCOPUS:79960234282
SN - 1549-9618
VL - 7
SP - 2049
EP - 2058
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 7
ER -