Iterative universal state selective correction for the
Brillouin-Wigner multireference coupled-cluster theory

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

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10301 Atomic, molecular and chemical physics

Utajení

není předmětem státního či obchodního tajemství

Odkazy

www

Organizační jednotka

Filozoficko-přírodovědecká fakulta v Opavě

DOI

http://dx.doi.org/10.1063/1.4914311

UT WoS

0003515301000

Klíčová slova anglicky

universal state-selective corrections; coupled-cluster theory

Štítky

Příznaky

Mezinárodní význam, Recenzováno

Návaznosti

ED1.1.00/02.0070, projekt VaV.

Změněno: 11. 2. 2021 14:37, Mgr. Pavlína Jalůvková

Anotace

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

Citovat

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. 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.

@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.

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