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Recent Progress in Coupled Cluster Methods. Theorey and Applications
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SYSNO ASEP 0346316 Druh ASEP M - Kapitola v monografii Zařazení RIV C - Kapitola v knize Název Multireference R12 coupled cluster theory Tvůrce(i) Kedžuch, S. (SK)
Demel, Ondřej (UFCH-W) RID, ORCID, SAI
Pittner, Jiří (UFCH-W) RID, ORCID
Noga, J. (SK)Zdroj.dok. Recent Progress in Coupled Cluster Methods. Theorey and Applications. - Dordrecht : Springer, 2010 / Čársky Petr ; Paldus J. ; Pittner Jiří - ISBN 978-90-481-2884-6 Rozsah stran s. 251-266 Poč.str. 16 s. Poč.str.knihy 657 Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova Hilbert space ; multireference coupled cluster ; R12 approach Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GA203/07/0070 GA ČR - Grantová agentura ČR CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000280486600010 DOI 10.1007/978-90-481-2885-3_10 Anotace 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. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2011
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