Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study

0342591 - ÚOCHB 2011 RIV GB eng J - Článek v odborném periodiku
Pitoňák, Michal - Neogrady, P. - Hobza, Pavel
Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study.
Physical Chemistry Chemical Physics. Roč. 12, č. 6 (2010), s. 1369-1378. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA MŠMT LC512
Grant ostatní: VEGA(SK) 1/0428/09
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: DNA * dispersion energy * nonadditivity * CCSD(T)
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.454, rok: 2010

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.
Trvalý link: http://hdl.handle.net/11104/0185288