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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 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method Author(s) 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, SAISource Title Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 14, č. 3 (2018), s. 1370-1382Number of pages 13 s. Language eng - English Country US - United States Keywords MULTIREFERENCE PERTURBATION-THEORY ; SINGLE-REFERENCE FORMALISM ; ELECTRON CORRELATION METHODS Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GJ15-00058Y GA ČR - Czech Science Foundation (CSF) Institutional support UFCH-W - RVO:61388955 UT WOS 000427661400021 EID SCOPUS 85043997319 DOI 10.1021/acs.jctc.7b01184 Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2019
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