HUBAČ, Ivan, Subrata BANIK, Jiří BRABEC, Karol KOWALSKI, Jiří PITTNER and Lalitha RAVICHANDRAN. Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory. The Journal of Chemical Physics. US - Spojené státy americké, 2015, vol. 142, No 11, p. "114106-1"-"114106-15", 15 pp. ISSN 0021-9606. Available from: https://dx.doi.org/10.1063/1.4914311. |
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@article{46722, author = {Hubač, Ivan and Banik, Subrata and Brabec, Jiří and Kowalski, Karol and Pittner, Jiří and Ravichandran, Lalitha}, article_location = {US - Spojené státy americké}, article_number = {11}, doi = {http://dx.doi.org/10.1063/1.4914311}, keywords = {universal state-selective corrections; coupled-cluster theory}, language = {eng}, issn = {0021-9606}, journal = {The Journal of Chemical Physics}, title = {Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory}, url = {https://aip.scitation.org/doi/full/10.1063/1.4914311}, volume = {142}, year = {2015} }
TY - JOUR ID - 46722 AU - Hubač, Ivan - Banik, Subrata - Brabec, Jiří - Kowalski, Karol - Pittner, Jiří - Ravichandran, Lalitha PY - 2015 TI - Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory JF - The Journal of Chemical Physics VL - 142 IS - 11 SP - "114106-1"-"114106-15" EP - "114106-1"-"114106-15" SN - 00219606 KW - universal state-selective corrections KW - coupled-cluster theory UR - https://aip.scitation.org/doi/full/10.1063/1.4914311 N2 - 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 ER -
HUBAČ, Ivan, Subrata BANIK, Jiří BRABEC, Karol KOWALSKI, Jiří PITTNER and Lalitha RAVICHANDRAN. Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory. \textit{The Journal of Chemical Physics}. US - Spojené státy americké, 2015, vol.~142, No~11, p.~''114106-1''-''114106-15'', 15 pp. ISSN~0021-9606. Available from: https://dx.doi.org/10.1063/1.4914311.
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