The Equation of Motion Coupled Cluster Studies of Low-Lying Electronic States of Triatomic Molecules
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26220%2F06%3APU62905" target="_blank" >RIV/00216305:26220/06:PU62905 - 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
The Equation of Motion Coupled Cluster Studies of Low-Lying Electronic States of Triatomic Molecules
Original language description
An ability of the EOM-CC method as implemented in NWChem quantum chemistry package to reliably characterize low-lying excited states of a series of triatomic molecules was evaluated. The single reference EOM-CCSD/aug-cc-pVTZ excitation energies and geometries yielded results close to those provided by demanding multireference MRSDCI/DZ+P calculations. Thus, this approach can be recommended
Czech name
EOM-CC studie nízkoležících elektronických stavů tříatomových molekul
Czech description
An ability of the EOM-CC method as implemented in NWChem quantum chemistry package to reliably characterize low-lying excited states of a series of triatomic molecules was evaluated. The single reference EOM-CCSD/aug-cc-pVTZ excitation energies and geometries yielded results close to those provided by demanding multireference MRSDCI/DZ+P calculations. Thus, this approach can be recommended
Classification
Type
D - Article in proceedings
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA102%2F06%2F1337" target="_blank" >GA102/06/1337: Thermodynamic and transport properties of electric arc plasma</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2006
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Book of Abstracts of the 19th International Conference on High Resolution Molecular Spectroscopy
ISBN
80-7080-612-5
ISSN
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e-ISSN
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Number of pages
1
Pages from-to
238-238
Publisher name
ICT Press, VŠCHT Praha
Place of publication
Praha
Event location
Praha
Event date
Aug 29, 2006
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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