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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 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Method of moments for the continuous transition between the Brillouin-Wigner-type and Rayleigh-Schroumldinger-type multireference coupled cluster theories Title Metoda momentu pro spojity prechod mezi MRCC metodami Brillouin-Wignerova a Rayleigh-Schroedingerova typu Author(s) Pittner, Jiří (UFCH-W) RID, ORCID
Piecuch, P. (US)Source Title Molecular Physics. - : Taylor & Francis - ISSN 0026-8976
Roč. 107, 8-12 (2009), s. 1209-1221Number of pages 13 s. Language eng - English Country GB - United Kingdom Keywords multireference coupled cluster theory ; method of moments of coupled cluster equations ; state-universal multireference coupled cluster approach Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/07/0070 GA ČR - Czech Science Foundation (CSF) 1ET400400413 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) KSK4040110 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000266972800048 DOI 10.1080/00268970902824235 Annotation 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... Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2010
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