Surprisingly broad applicability of the cc-pVnZ-F12 basis set for ground and excited states
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081707%3A_____%2F20%3A00539744" target="_blank" >RIV/68081707:_____/20:00539744 - isvavai.cz</a>
Result on the web
<a href="https://aip.scitation.org/doi/figure/10.1063/5.0006871" target="_blank" >https://aip.scitation.org/doi/figure/10.1063/5.0006871</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0006871" target="_blank" >10.1063/5.0006871</a>
Alternative languages
Result language
angličtina
Original language name
Surprisingly broad applicability of the cc-pVnZ-F12 basis set for ground and excited states
Original language description
Excellent convergence properties for the (aug-)cc-pVnZ-F12 basis set family, purpose-made for explicitly correlated calculations, are demonstrated with conventional wave function methods and Kohn-Sham density functional theory for various ground and excited-state calculations. Among the ground-state properties studied are dipole moments, covalent bond lengths, and interaction and reaction energies. For excited states, we looked at vertical excitation energies, UV absorption, and excited-state absorption spectra. Convergence is compared against the basis sets cc-pVnZ, def2-nVD, aug-pcseg-n, and nZaPa-NR. It is established that the cc-pVnZ-F12 family consistently yields results of n + 1 quality and better. Especially, the cc-pVDZ-F12 basis set is found to be a basis set of good cost vs performance trade-off.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Result continuities
Project
<a href="/en/project/EF15_003%2F0000477" target="_blank" >EF15_003/0000477: Structural gymnastics of nucleic acids: from molecular principles through biological functions to therapeutic targets.</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
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
152
Issue of the periodical within the volume
21
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
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UT code for WoS article
000538149300001
EID of the result in the Scopus database
2-s2.0-85086355644