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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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Saitow,  Masaaki
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Neese,  Frank
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Citation

Lang, J., Brabec, J., Saitow, M., Pittner, J., Neese, F., & Demel, O. (2019). Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method. Physical Chemistry Chemical Physics, 21(9), 5022-5038. doi:10.1039/C8CP03577F.


Cite as: http://hdl.handle.net/21.11116/0000-0007-6DFB-5
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.