CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F16%3A43902535" target="_blank" >RIV/60461373:22340/16:43902535 - isvavai.cz</a>
Alternative codes found
RIV/68378271:_____/16:00462941
Result on the web
<a href="http://dx.doi.org/10.1063/1.4941055" target="_blank" >http://dx.doi.org/10.1063/1.4941055</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4941055" target="_blank" >10.1063/1.4941055</a>
Alternative languages
Result language
angličtina
Original language name
CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals
Original language description
A comparative study of the lattice energy calculations for a data set of 25 molecular crystals is performed using an additive scheme based on the individual energies of up to four-body interactions calculated using the coupled clusters with iterative treatment of single and double excitations and perturbative triples correction (CCSD(T)) with an estimated complete basis set (CBS) description. The CCSD(T)/CBS values on lattice energies are used to estimate sublimation enthalpies which are compared with critically assessed and thermodynamically consistent experimental values. The average absolute percentage deviation of calculated sublimation enthalpies from experimental values amounts to 13% (corresponding to 4.8 kJ mol(-1) on absolute scale) with unbiased distribution of positive to negative deviations. As pair interaction energies present a dominant contribution to the lattice energy and CCSD(T)/CBS calculations still remain computationally costly, benchmark calculations of pair interaction energies defined by crystal parameters involving 17 levels of theory, including recently developed methods with local and explicit treatment of electronic correlation, such as LCC and LCC-F12, are also presented. Locally and explicitly correlated methods are found to be computationally effective and reliable methods enabling the application of fragment-based methods for larger systems.
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/GA15-07912S" target="_blank" >GA15-07912S: New 2D layered chalcogenides thin films and 3D nanostructures: Synthesis and characterization</a><br>
Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
144
Issue of the periodical within the volume
6
Country of publishing house
US - UNITED STATES
Number of pages
15
Pages from-to
064505
UT code for WoS article
000371607800023
EID of the result in the Scopus database
2-s2.0-84958780765