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The calculation of intermolecular interaction energies
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SYSNO ASEP 0360721 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The calculation of intermolecular interaction energies Author(s) Hobza, Pavel (UOCHB-X) RID, ORCID Number of authors 1 Source Title Annual Reports on the Progress of Chemistry C: Physical Chemistry - ISSN 0260-1826
Roč. 107, - (2011), s. 148-168Number of pages 21 s. Language eng - English Country GB - United Kingdom Keywords interaction energy ; benchmark data ; CCSD(T)/complete basis 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 000337722400006 DOI 10.1039/c1pc90005f Annotation All life on our earth can be viewed as an application of supramolecular chemistry, with noncovalent interactions playing a central role. The knowledge of total interaction energies as well as their components is topical for understanding the nature of these interactions and, in a broader sense, also for understanding the nature of stabilization of noncovalent systems like biomacromolecules. Accurate data on interaction energies can only be obtained from coupled-cluster with single and double and perturbative triple excitations (CCSD(T)) calculations performed with extended basis sets. The CCSDD(T) calculations thus provide benchmark data which can be used for testing and/or parameterizing other, computationally economical techniques. In the present review the applicability and performance of various recently introduced wavefunction and density functional methods are examined in detail. 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 2012
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