Universität zu Köln

Walczak, Katarzyna, Friedrich, Joachim and Dolg, Michael ORCID: 0000-0002-0538-0837 (2011). On basis set superposition error corrected stabilization energies for large n-body clusters. J. Chem. Phys., 135 (13). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

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Abstract

In this contribution, we propose an approximate basis set superposition error (BSSE) correction scheme for the site-site function counterpoise and for the Valiron-Mayer function counterpoise correction of second order to account for the basis set superposition error in clusters with a large number of subunits. The accuracy of the proposed scheme has been investigated for a water cluster series at the CCSD(T), CCSD, MP2, and self-consistent field levels of theory using Dunning's correlation consistent basis sets. The BSSE corrected stabilization energies for a series of water clusters are presented. A study regarding the possible savings with respect to computational resources has been carried out as well as a monitoring of the basis set dependence of the approximate BSSE corrections. (C) 2011 American Institute of Physics. [doi:10.1063/1.3644961]

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:38-487403
DOI:	10.1063/1.3644961
Journal or Publication Title:	J. Chem. Phys.
Volume:	135
Number:	13
Date:	2011
Publisher:	AMER INST PHYSICS
Place of Publication:	MELVILLE
ISSN:	1089-7690
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language PLESSET PERTURBATION-THEORY; MOLECULAR-ORBITAL METHODS; LOCAL CORRELATION METHOD; CONSISTENT-FIELD METHOD; ELECTRON CORRELATION; AB-INITIO; INCREMENTAL SCHEME; EXPANSION; SYMMETRY; IMPLEMENTATION Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/48740