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.
Základní údaje
Originální název
Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory
Autoři
HUBAČ, Ivan, Subrata BANIK, Jiří BRABEC, Karol KOWALSKI, Jiří PITTNER a Lalitha RAVICHANDRAN
Vydání
The Journal of Chemical Physics, US - Spojené státy americké, 2015, 0021-9606
Další údaje
Typ výsledku
Článek v odborném periodiku
Obor
10301 Atomic, molecular and chemical physics
Utajení
není předmětem státního či obchodního tajemství
Organizační jednotka
Filozoficko-přírodovědecká fakulta v Opavě
Klíčová slova anglicky
universal state-selective corrections; coupled-cluster theory
Příznaky
Mezinárodní význam, Recenzováno
Návaznosti
ED1.1.00/02.0070, projekt VaV.
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
Zobrazeno: 28. 12. 2024 22:41