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Issue 9, 2019
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Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method

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Abstract

In this article we report an implementation of the perturbative triples correction to Mukherjee's state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC). We tested the performance of DLPNO-MkCCSD(T) in calculations involving tetramethyleneethane and isomers of naphthynes. These tests show that more than 97% of triples energy was recovered with respect to the canonical MkCCSD(T) method, which together with the DLPNO-MkCCSD part accounts for about 99.70–99.85% of the total correlation energy. The applicability of the method was demonstrated on calculations of singlet–triplet gaps for several large systems: triangulene, dynemicin A, and a beryllium complex.

Graphical abstract: Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method

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Publication details

The article was received on 06 Jun 2018, accepted on 29 Jan 2019 and first published on 31 Jan 2019


Article type: Paper
DOI: 10.1039/C8CP03577F
Phys. Chem. Chem. Phys., 2019,21, 5022-5038

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    Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method

    J. Lang, J. Brabec, M. Saitow, J. Pittner, F. Neese and O. Demel, Phys. Chem. Chem. Phys., 2019, 21, 5022
    DOI: 10.1039/C8CP03577F

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