The calculation of intermolecular interaction energies
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00360721" target="_blank" >RIV/61388963:_____/11:00360721 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c1pc90005f" target="_blank" >http://dx.doi.org/10.1039/c1pc90005f</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c1pc90005f" target="_blank" >10.1039/c1pc90005f</a>
Alternative languages
Result language
angličtina
Original language name
The calculation of intermolecular interaction energies
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Annual Reports on the Progress of Chemistry C: Physical Chemistry
ISSN
0260-1826
e-ISSN
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Volume of the periodical
107
Issue of the periodical within the volume
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Country of publishing house
GB - UNITED KINGDOM
Number of pages
21
Pages from-to
148-168
UT code for WoS article
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EID of the result in the Scopus database
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