Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F10%3A00023523" target="_blank" >RIV/60461373:22340/10:00023523 - 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
Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF
Original language description
We have implemented a complete active space configuration interaction method (CASCI) based on floating occupation molecular orbitals (FOMOs) at the ab initio level. The performance of this FOMO-CASCI method was investigated for potential applications inphotochemistry and photodynamics. We found that FOMO-CASCI often represents a good approximation to the state-averaged complete active space self-consistent field (SA-CASSCF) method. FOMO-CASCI is therefore an attractive alternative for use in ab initiophotodynamics. The method is more efficient and more stable than SA-CASSCF. We also discuss some problematic cases for the FOMO-CASCI approach. Possible extensions of the FOMO-CASCI approach are discussed briefly.
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/ME08086" target="_blank" >ME08086: Photochemical reactions in complex environments: Theoretical study</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2010
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
132
Issue of the periodical within the volume
23
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
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UT code for WoS article
000279032000005
EID of the result in the Scopus database
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