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MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets
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SYSNO ASEP 0370164 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets Author(s) Riley, Kevin Eugene (UOCHB-X)
Řezáč, Jan (UOCHB-X) RID, ORCID
Hobza, Pavel (UOCHB-X) RID, ORCIDNumber of authors 3 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 13, č. 47 (2011), s. 21121-21125Number of pages 5 s. Language eng - English Country GB - United Kingdom Keywords Plesset perturbation-theory ; stacking ; pairs ; spin 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 000297364300026 DOI 10.1039/c1cp22525a Annotation In this article we present binding energy results for a scaled MP2.5 method along with several basis sets. The accuracy of the methods tested here is determined by comparison to reference data in the newly developed S66 data set of interaction energies. It is found that scaling of the MP2.5 correction term results in strongly improved binding energies for small basis sets, such as 6-31G* and 6-311++G**. The scaling parameter for larger basis sets, such as aug-cc-pVDZ and aug-cc-pVTZ, approaches a value of 0.50, which corresponds to the original (unparametrized) MP2.5 method. It is found that the MP2.X method yields S66 RMS errors of approximately 0.15 kcal mol 1 for all basis sets. In addition to generally providing more accurate binding energies than MP2.5, MP2.X generally produces a more well-balanced description of noncovalent interactions, yielding better binding energies for dispersion-bound and mixed dispersionelectrostatic complexes. 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 2012
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