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A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method

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    0445764 - ÚFCH JH 2016 RIV US eng J - Článek v odborném periodiku
    Demel, Ondřej - Pittner, Jiří - Neese, F.
    A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method.
    Journal of Chemical Theory and Computation. Roč. 11, č. 7 (2015), s. 3104-3114. ISSN 1549-9618. E-ISSN 1549-9626
    Grant CEP: GA ČR GAP208/11/2222; GA ČR(CZ) GJ15-00058Y
    Institucionální podpora: RVO:61388955
    Klíčová slova: ELECTRON CORRELATION METHODS * BRILLOUIN-WIGNER * CONFIGURATION-INTERACTION
    Obor OECD: Physical chemistry
    Impakt faktor: 5.301, rok: 2015
    Způsob publikování: Omezený přístup

    This paper reports the development of a local variant of Mukherjee’s state-specific multireference coupled cluster method based on the pair natural orbital approach (LPNO-MkCC). The current implementation is restricted to single and double excitations. The performance of the LPNO-MkCCSD method was tested on calculations of naphthyne isomers, tetramethyleneethane, and β-carotene molecules. The results show that 99.7–99.8% of correlation energy was recovered with respect to the MkCC method based on canonical orbitals. Moreover, the errors of relative energies between different isomers or along a potential energy curve (with respect to the canonical method) are below 0.4 kcal/mol, safely within the chemical accuracy. The computational efficiency of our implementation of LPNO-MkCCSD in the ORCA program allows calculation of the β-carotene molecule (96 atoms and 1984 basis functions) on a single CPU core.
    Trvalý link: http://hdl.handle.net/11104/0247818

     
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