Perturbative universal state-selective correction for state-specific multi-reference coupled cluster methods

Brabec, Jiri; Banik, Subrata; Kowalski, Karol; Pittner, Jiří

doi:10.1063/1.4965826

Title: Perturbative universal state-selective correction for state-specific multi-reference coupled cluster methods

Journal Article · Wed Oct 26 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4965826· OSTI ID:1339817

^[1];

^[1]; Kowalski, Karol ^[2]; Pittner, Jiří ^[1]

Academy of Sciences of the Czech Republic, Prague (Czech Republic)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

The implementation details of the universal state-selective (USS) multi-reference coupled cluster (MRCC) formalism with singles and doubles (USS(2)) are discussed on the example of several benchmark systems. We demonstrate that the USS(2) formalism is capable of improving accuracies of state specific multi-reference coupled-cluster (MRCC) methods based on the Brillouin-Wigner and Mukherjee’s sufficiency conditions. Additionally, it is shown that the USS(2) approach significantly alleviates problems associated with the lack of invariance of MRCC theories upon the rotation of active orbitals. We also discuss the perturbative USS(2) formulations that significantly reduce numerical overhead of the full USS(2) method.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1339817

Alternate ID(s):: OSTI ID: 1420729

Report Number(s):: PNNL-SA-116405; 49118; KP1704020

Journal Information:: Journal of Chemical Physics, Vol. 145, Issue 16; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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