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

0488456 - ÚFCH JH 2019 RIV US eng J - Journal Article
Brabec, Jiří - Lang, Jakub - Saitow, M. - Pittner, Jiří - Neese, F. - Demel, Ondřej
Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method.
Journal of Chemical Theory and Computation. Roč. 14, č. 3 (2018), s. 1370-1382. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GJ15-00058Y
Grant - others:Ga MŠk(CZ) LM2015070
Institutional support: RVO:61388955
Keywords : MULTIREFERENCE PERTURBATION-THEORY * SINGLE-REFERENCE FORMALISM * ELECTRON CORRELATION METHODS
OECD category: Physical chemistry
Impact factor: 5.313, year: 2018

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-dlisopropylphenyl)-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.
Permanent Link: http://hdl.handle.net/11104/0283040