Universität zu Köln

Walczak, Katarzyna, Friedrich, Joachim and Dolg, Michael ORCID: 0000-0002-0538-0837 (2010). Fully automated incremental evaluation of MP2 and CCSD(T) core, core-valence and valence correlation energies. Chem. Phys., 376 (1-3). S. 36 - 46. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 0301-0104

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Abstract

A recently proposed coupled cluster evaluation of core-core and core-valence correlation effects within the incremental scheme has been extended to perturbative treatments. The accuracy of the approach is demonstrated at the MP2 and CCSD(T) level of theory for various systems from different areas of chemistry, i.e. a binuclear titanium complex, a diallylmagnesium compound, a Hg(4) cluster and various hydration complexes of the sodium cation. Besides the convergence of individual correlation contributions arising from the core and/or valence electron systems the basis set dependence of the contributions was also monitored. Results within chemical accuracy of 1 kcal/mol in the total energies are typically obtained at third order of the incremental expansion. Furthermore a few reasonable simplifications of the incremental core-valence treatment are proposed, which allow a large number of individual calculations to be omitted a priori without a significant loss of accuracy. (C) 2010 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Walczak, Katarzyna UNSPECIFIED UNSPECIFIED UNSPECIFIED Friedrich, Joachim UNSPECIFIED UNSPECIFIED UNSPECIFIED Dolg, Michael UNSPECIFIED orcid.org/0000-0002-0538-0837 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-492564
DOI:	10.1016/j.chemphys.2010.07.032
Journal or Publication Title:	Chem. Phys.
Volume:	376
Number:	1-3
Page Range:	S. 36 - 46
Date:	2010
Publisher:	ELSEVIER SCIENCE BV
Place of Publication:	AMSTERDAM
ISSN:	0301-0104
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language PLESSET PERTURBATION-THEORY; CONSISTENT BASIS-SETS; GAUSSIAN-BASIS SETS; ELECTRON CORRELATION; MOLECULAR CALCULATIONS; LOCAL TREATMENT; SCHEME; CLUSTER; SYSTEMS; ATOMS Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/49256