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Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method
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SYSNO ASEP 0488456 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method Tvůrce(i) Brabec, Jiří (UFCH-W) RID, ORCID
Lang, Jakub (UFCH-W) RID, ORCID
Saitow, M. (JP)
Pittner, Jiří (UFCH-W) RID, ORCID
Neese, F. (DE)
Demel, Ondřej (UFCH-W) RID, ORCID, SAIZdroj.dok. Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 14, č. 3 (2018), s. 1370-1382Poč.str. 13 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova MULTIREFERENCE PERTURBATION-THEORY ; SINGLE-REFERENCE FORMALISM ; ELECTRON CORRELATION METHODS Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP GJ15-00058Y GA ČR - Grantová agentura ČR Institucionální podpora UFCH-W - RVO:61388955 UT WOS 000427661400021 EID SCOPUS 85043997319 DOI 10.1021/acs.jctc.7b01184 Anotace This article reports development of a local variant of Mukherjee's state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC). The current implementation is restricted to connected single and double excitations and model space with up to biexcited references. The performance of the DLPNO-MkCCSD was tested on calculations of tetramethyleneethane. The results show that above 99.9% of the correlation energy was recovered, with respect to the conventional MkCC method. To demonstrate the applicability of the method to large systems, singlet triplet gaps of triangulene and bis(1-(2,6-dlisopropylphenyl)-3,3,5,5-tetramethylpyrrolidine-2-ylidene)beryllium complex were studied. For the last system (105 atoms), we were able to perform a calculation in cc-pVTZ with 2158 basis functions on a single CPU in less than 9 days. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2019
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