Multireference R12 coupled cluster theory

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F10%3A00346316" target="_blank" >RIV/61388955:_____/10:00346316 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Multireference R12 coupled cluster theory

Popis výsledku v původním jazyce

In order to account for static electron correlation, the explicity correlated coupled cluster(CC) theory based on the R12 Ansatz is formulated with respect to a multi-determinantal reference using the Brillouin-Wigner (BW) approach. Though the latter avoids appearance of the intruder states, one pays for this desired feature by the loss of size extensivity. However, to some extent this can be remedied by an posteriori correction. Since the BW-CC method offers simples form of amplitude equations among Hilbert space MR CC ones, we have chosen it as the first step when developing MR CC-R12 approaches. It is shown that introducing of the basis set incompleteness correction via an explicit inclusion of the correlation factor into the wave function, separately for each reference, is easily realizable. Test calculations for the H4 model using the R12 optimized 9s6p4d3f basis and its subsets with increasing highest angular momentum show the potential of the MR CC-R12 approach.

Název v anglickém jazyce

Multireference R12 coupled cluster theory

Popis výsledku anglicky

In order to account for static electron correlation, the explicity correlated coupled cluster(CC) theory based on the R12 Ansatz is formulated with respect to a multi-determinantal reference using the Brillouin-Wigner (BW) approach. Though the latter avoids appearance of the intruder states, one pays for this desired feature by the loss of size extensivity. However, to some extent this can be remedied by an posteriori correction. Since the BW-CC method offers simples form of amplitude equations among Hilbert space MR CC ones, we have chosen it as the first step when developing MR CC-R12 approaches. It is shown that introducing of the basis set incompleteness correction via an explicit inclusion of the correlation factor into the wave function, separately for each reference, is easily realizable. Test calculations for the H4 model using the R12 optimized 9s6p4d3f basis and its subsets with increasing highest angular momentum show the potential of the MR CC-R12 approach.

Druh

C - Kapitola v odborné knize

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GA203%2F07%2F0070" target="_blank" >GA203/07/0070: Počítačem asistovaná implementace multireferenčních coupled cluster metod</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2010

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název knihy nebo sborníku

Recent Progress in Coupled Cluster Methods. Theorey and Applications

ISBN

978-90-481-2884-6

Počet stran výsledku

16

Strana od-do

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Počet stran knihy

657

Název nakladatele

Springer

Místo vydání

Dordrecht

Kód UT WoS kapitoly

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