On the use of MP2 theory for electron correlation in atoms and molecules

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F47813059%3A19240%2F01%3A%230001975" target="_blank" >RIV/47813059:19240/01:#0001975 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
On the use of MP2 theory for electron correlation in atoms and molecules
Original language description
The use of Moeller-Plesset perturbation theory, frequently designated MPn, in describing electron correlation in atomic and molecular systems is critically examined. Some recently published studies have examined the higher terms in the Moeller-Plesset perturbation expansion and the convergence behaviour of the perturbation series. From these investigations conclusions about the applicability of the low order theory have been drawn which, in view of the widespread use of MP2, demand more thorough analysis. Combining the Rayleigh-Schrodinger and the Brillouin-Wigner perturbation expansions avoids an infinite order expansion and yields a closed expression which consists of the MP2 energy components together with a remainder term. The applicablity of MP2 theory then rests upon the magnitude of this remainder term rather than the behaviour of the higher order terms in the perturbation series.
Czech name
Použitie MP2 teórie na štúdium elektrónovej korelácie v atómock a molekulách
Czech description
Použitie Moeller-Plessetovej poruchovej teórie , často označovanú ako MPn pri štúdiu elektrónovej korelácie atómových a molekulových systémov je kriticky analyzované.

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BE - Theoretical physics
OECD FORD branch
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Publication year
2001
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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