Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific 
Coupled Cluster Method

Brabec, Jiri; Lang, Jakub; Saitow, Masaaki; Pittner, Jiří; Neese, Frank; Demel, Ondřej

doi:10.1021/acs.jctc.7b01184

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Domain-Based Local Pair Natural Orbital Version 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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引用

Brabec, J., Lang, J., Saitow, M., Pittner, J., Neese, F., & Demel, O. (2018). Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method. Journal of Chemical Theory and Computation, 14(3), 1370-1382. doi:10.1021/acs.jctc.7b01184.

引用: https://hdl.handle.net/21.11116/0000-0007-7129-C

要旨

This article reports development of a local variant of Mukherjee’s state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC). The current implementation is restricted to connected single and double excitations and model space with up to biexcited references. The performance of the DLPNO-MkCCSD was tested on calculations of tetramethyleneethane. The results show that above 99.9% of the correlation energy was recovered, with respect to the conventional MkCC method. To demonstrate the applicability of the method to large systems, singlet–triplet gaps of triangulene and bis(1-(2,6-diisopropylphenyl)-3,3,5,5-tetramethylpyrrolidine-2-ylidene)beryllium complex were studied. For the last system (105 atoms), we were able to perform a calculation in cc-pVTZ with 2158 basis functions on a single CPU in less than 9 days.