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Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
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SYSNO ASEP 0353286 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories Author(s) Riley, K. E. (PR)
Pitoňák, Michal (UOCHB-X)
Jurečka, P. (CZ)
Hobza, Pavel (UOCHB-X) RID, ORCIDNumber of authors 4 Source Title Chemical Reviews. - : American Chemical Society - ISSN 0009-2665
Roč. 110, č. 9 (2010), s. 5023-5063Number of pages 41 s. Language eng - English Country US - United States Keywords non covalent interactions ; wave function theories ; DFT 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 000281840400003 DOI 10.1021/cr1000173 Annotation More than 20 years ago, we published in Chemical Reviews a paper entitled Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical Calculations of Interaction Energy: Successes and Failures. The situation in calculations of noncovalent interactions at that time can be best characterized by the question we posed at the very beginning of the review: Can quantum chemistry describe vdW (van der Waals; today we call it noncovalent) interactions as successfully as covalent interactions? Our answer then was unambiguously yes. We had good reason for an optimistic yes since we presented the first coupledcluster calculations including triple excitations for a (at that time) large complex-the water dimer. We stressed the importance of the triple excitations for noncovalent interactions, and in the section called Prospects, we wrote that significant progress is highly desirable with beyond-SCF methods, where new, more accurate and efficient procedures are developed. 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 2011
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