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Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost Alternatives

SYSNO ASEP	0327939
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost Alternatives
Author(s)	Pitoňák, Michal (UOCHB-X) Janowski, T. (US) Neogrady, P. (SK) Pulay, P. (US) Hobza, Pavel (UOCHB-X)_{RID, ORCID}
Number of authors	5
Source Title	Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618 Roč. 5, č. 7 (2009), s. 1761-1766
Number of pages	6 s.
Language	eng - English
Country	US - United States
Keywords	CCSD(T) correction term ; stacked complex ; methyl adenine-methyl thymine
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000268232500006
DOI	10.1021/ct9001126q
Annotation	Abstract: We have performed large-scale calculations for the interaction energy of the stacked methyl adenine-methyl thymine complex at the CCSD(T)/aug-ccpVXZ (X ) D,T) levels. The results can serve as benchmarks for the evaluation of two methods, MP2.5, introduced recently, and the widely used ΔCCSD(T) correction defined as the difference between the CCSD(T) and MP2 energies. Our results confirm that the ΔCCSD(T) correction converges much faster toward the complete basis set (CBS) limit than toward the MP2 or CCSD(T) energies.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2010

Number of the records: 1