Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F15%3A00442894" target="_blank" >RIV/61388955:_____/15:00442894 - isvavai.cz</a>
Alternative codes found
RIV/47813059:19240/15:#0005490
Result on the web
<a href="http://dx.doi.org/10.1063/1.4914311" target="_blank" >http://dx.doi.org/10.1063/1.4914311</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4914311" target="_blank" >10.1063/1.4914311</a>
Alternative languages
Result language
angličtina
Original language name
Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory
Original language description
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
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
142
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
15
Pages from-to
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UT code for WoS article
000351530100006
EID of the result in the Scopus database
2-s2.0-84925207307