Calculation of non-adiabatic coupling vectors in a local-orbital basis set
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F13%3A00393066" target="_blank" >RIV/68378271:_____/13:00393066 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.4801511" target="_blank" >http://dx.doi.org/10.1063/1.4801511</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4801511" target="_blank" >10.1063/1.4801511</a>
Alternative languages
Result language
angličtina
Original language name
Calculation of non-adiabatic coupling vectors in a local-orbital basis set
Original language description
In this paper we analyze the calculation of non-adiabatic coupling vectors in a basis set of local orbitals and derive an expression to calculate them in a practical and computationally efficient way. Some examples of the application of this expression using a local-orbital density functional theory approach are presented for a few simple molecules
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
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
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
138
Issue of the periodical within the volume
15
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
"154106-1"-"154106-8"
UT code for WoS article
000317814900009
EID of the result in the Scopus database
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