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Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

SYSNO ASEP	0327912
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data
Author(s)	Pitoňák, Michal (UOCHB-X) Neogrady, P. (SK) Černý, Jiří (UOCHB-X) Grimme, S. (DE) Hobza, Pavel (UOCHB-X)_{RID, ORCID}
Number of authors	5
Source Title	ChemPhysChem. - : Wiley - ISSN 1439-4235 Roč. 10, č. 1 (2009), s. 282-289
Number of pages	8 s.
Language	eng - English
Country	DE - Germany
Keywords	Scaled MP3 ; CCSD(T) Benchmark Data ; Extended Data Set
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	000262870500038
DOI	10.1002/cphc.200800718
Annotation	Scaled MP3 interaction energies calculated as a sum of MP2/CBS (complete basis set limit) interaction energies and scaled thirdorder energy contributions obtained in small or medium size basis sets agree very closely with the estimated CCSD(T)/CBS interaction energies for the 22 H-bonded, dispersion-controlled and mixed non-covalent complexes from the S22 data set. Performance of this so-called MP2.5 (third-order scaling factor of 0.5) method has also been tested for 33 nucleic acid base pairs and two stacked conformers of porphine dimer. In all the test cases, performance of the MP2.5 method was shown to be superior to the scaled spin-component MP2 based methods, e.g. SCS–MP2, SCSN–MP2 and SCS(MI)–MP2.
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