Comparison of the numerical stability of methods for anharmonic calculations of vibrational molecular energies
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F07%3A00087203" target="_blank" >RIV/61388963:_____/07:00087203 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Comparison of the numerical stability of methods for anharmonic calculations of vibrational molecular energies
Original language description
On model examples, we compare the performance of the vibrational self-consistent field, variational, and four perturbational schemes used for computations of vibrational energies of semi-rigid molecules, with emphasis on the numerical stability.
Czech name
Srovnání numerické stability metod pro výpočet vibračních energií molekul
Czech description
Na modelových příkladech jsou srovnány self-konzistentní, variační a poruchová schémata výpočtu vibračních energií tuhých molekul a zkoumána jejich numerická stabilita.
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/GA203%2F06%2F0420" target="_blank" >GA203/06/0420: Conformational reorganizations in complex molecular systems</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2007
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 Computational Chemistry
ISSN
0192-8651
e-ISSN
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Volume of the periodical
28
Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
1617-1624
UT code for WoS article
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EID of the result in the Scopus database
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