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Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific
Jakub Lang1, Jiří Brabec, Masaaki Saitow
1J. Heyrovský Institute of Physical Chemistry, v.v.i., Academy of Sciences of the Czech Republic, Dolejškova 3, 18223 Prague 8, Czech Republic. ondrej.demel@jh-inst.cas.cz.
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.