Analytical gradient of restricted second-order Moller-Plesset correlation energy with the resolution of the identity approximation, applied to the TCNE dimer anion complex

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The evaluation of the analytical gradient of restricted open shell second-order Moller-Plesset (RMP2) correlation energy for restricted open-shell systems is discussed within the framework of the resolution of the identity (RI) approximation. The theory can be feasibly implemented on the basis of an existing unrestricted MP2 (UMP2) algorithm. The method is applied to characterize the structure of a dimer formed by tetracyanoethylene and its anion. It is shown that the optimized dimer structure in RMP2 theory (twisted) is markedly different compared to the UMP2 structure (parallel). This difference is explained as a consequence of spin-contamination in the UMP2 model. (c) 2006 Elsevier B.V. All rights reserved.
Publisher
ELSEVIER SCIENCE BV
Issue Date
2006-07
Language
English
Article Type
Article
Keywords

FOCK PERTURBATION-THEORY; OPEN-SHELL; BASIS-SETS; DERIVATIVES; RI-MP2

Citation

CHEMICAL PHYSICS LETTERS, v.426, no.1-3, pp.197 - 203

ISSN
0009-2614
DOI
10.1016/j.cplett.2006.05.092
URI
http://hdl.handle.net/10203/225413
Appears in Collection
CH-Journal Papers(저널논문)
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