Počet záznamů: 1
Method of moments for the continuous transition between the Brillouin-Wigner-type and Rayleigh-Schroumldinger-type multireference coupled cluster theories
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SYSNO ASEP 0326231 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Method of moments for the continuous transition between the Brillouin-Wigner-type and Rayleigh-Schroumldinger-type multireference coupled cluster theories Překlad názvu Metoda momentu pro spojity prechod mezi MRCC metodami Brillouin-Wignerova a Rayleigh-Schroedingerova typu Tvůrce(i) Pittner, Jiří (UFCH-W) RID, ORCID
Piecuch, P. (US)Zdroj.dok. Molecular Physics. - : Taylor & Francis - ISSN 0026-8976
Roč. 107, 8-12 (2009), s. 1209-1221Poč.str. 13 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova multireference coupled cluster theory ; method of moments of coupled cluster equations ; state-universal multireference coupled cluster approach Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GA203/07/0070 GA ČR - Grantová agentura ČR 1ET400400413 GA AV ČR - Akademie věd KSK4040110 GA AV ČR - Akademie věd CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000266972800048 DOI 10.1080/00268970902824235 Anotace We apply the method of moments to the multireference (MR) coupled cluster (CC) formalism representing the continuous transition between the Brillouin-Wigner-type and Rayleigh-Schroumldinger-type theories based on the Jeziorski-Monkhorst wave function ansatz and derive the formula for the noniterative energy corrections to the corresponding MRCC energies that recover the exact, full configuration interaction energies in the general model space case, including complete and incomplete model spaces. We also extend the relationship between the generalised moments of the state-universal (SU) MRCC equations within the Jeziorski-Monkhorst and Kucharski-Bartlett formulations of the SUMRCC theory to the general model space case. Finally, we argue that in the complete model space case, the relationship between moments of the SUMRCC equations corresponding to the Jeziorski-Monkhorst and Kucharski-Bartlett formulations of the SUMRCC theory, derived in this work... Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2010
Počet záznamů: 1