Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster methodElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp03577f
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 tet...
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Main Authors | , , , , , |
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Format | Journal Article |
Published |
27.02.2019
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Online Access | Get full text |
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Summary: | 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.
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). |
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Bibliography: | 10.1039/c8cp03577f Electronic supplementary information (ESI) available. See DOI |
ISSN: | 1463-9076 1463-9084 |
DOI: | 10.1039/c8cp03577f |