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Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study
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SYSNO ASEP 0342591 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study Author(s) Pitoňák, Michal (UOCHB-X)
Neogrady, P. (SK)
Hobza, Pavel (UOCHB-X) RID, ORCIDNumber of authors 3 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 12, č. 6 (2010), s. 1369-1378Number of pages 10 s. Language eng - English Country GB - United Kingdom Keywords DNA ; dispersion energy ; nonadditivity ; CCSD(T) 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 000274072900017 DOI 10.1039/b919354e Annotation Three- and four-body nonadditivities in the uracil tetramer (in DNA-like geometry) and the GC step (in crystal geometry) were investigated at various levels of the wave-function theory: HF, MP2, MP3, L-CCD, CCSD and the CCSD(T). The HF and MP2 level do no provide reliable values for many-body terms due to improper description of monomer properties and dispersion energy nonadditivity. Benchmark CCSD(T) values are well reproduced on much cheaper MP3 and L-CCD levels. Inclusion of three-body terms is necessary for determination of optimal geometry parameters. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2011
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