J
2015
Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory
HUBAČ, Ivan, Subrata BANIK, Jiří BRABEC, Karol KOWALSKI, Jiří PITTNER et. al.
Basic information
Original name
Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory
Authors
HUBAČ, Ivan, Subrata BANIK, Jiří BRABEC, Karol KOWALSKI, Jiří PITTNER and Lalitha RAVICHANDRAN
Edition
The Journal of Chemical Physics, US - Spojené státy americké, 2015, 0021-9606
Other information
Type of outcome
Článek v odborném periodiku
Field of Study
10301 Atomic, molecular and chemical physics
Confidentiality degree
není předmětem státního či obchodního tajemství
Organization unit
Faculty of Philosophy and Science in Opava
Keywords in English
universal state-selective corrections; coupled-cluster theory
Tags
International impact, Reviewed
Links
ED1.1.00/02.0070, research and development project.
V originále
As a further development of the previously introduced a posteriori Universal State-Selective (USS) corrections [K. Kowalski, J. Chem. Phys. 134, 194107 (2011); J. Brabec et al., ibid. 136, 124102 (2012)], we suggest an iterative form of the USS correction by means of correcting effective Hamiltonian matrix elements. We also formulate USS corrections via the left Bloch equations. The convergence of the USS corrections with excitation level towards the full configuration interaction (FCI) limit is also investigated. Various forms of the USS and simplified diagonal USS corrections at the singles and doubles and perturbative triple levels are numerically assessed on several model systems and on the ozone and tetramethyleneethane molecules. It is shown thatthe iterative USS correction can successfully replace the previously developed a posteriori Brillouin-Wigner coupled cluster size-extensivity correction, while it is not sensitive to intruder states and performs well also in other cases
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