Iterative universal state selective correction for the Brillouin-Wigner multireference ...

@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 a 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, roč.~142, č.~11, s.~''114106-1''-''114106-15'', 15 s. ISSN~0021-9606. Dostupné z: https://dx.doi.org/10.1063/1.4914311.