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@article{46160,
author = {Hubač, Ivan},
article_location = {GB - Spojené království Velké Británie a},
article_number = {13-14},
doi = {http://dx.doi.org/10.1080/00268970600662499},
keywords = {FULL CONFIGURATION-INTERACTION, COUPLED-CLUSTER THEORY, POTENTIAL-ENERGY CURVES, DOUBLE-ZETA BASIS, POLARIZATION FUNCTIONS, ELECTRONIC-STRUCTURE, ROTATIONAL BARRIER, PADE APPROXIMANTS, GROUND-STATE, MOLECULE},
language = {eng},
issn = {0026-8976},
journal = {MOLECULAR PHYSICS},
title = {Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH},
volume = {104},
year = {2006}
}
TY - JOUR
ID - 46160
AU - Hubač, Ivan
PY - 2006
TI - Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH
JF - MOLECULAR PHYSICS
VL - 104
IS - 13-14
SN - 00268976
KW - FULL CONFIGURATION-INTERACTION, COUPLED-CLUSTER THEORY, POTENTIAL-ENERGY CURVES, DOUBLE-ZETA BASIS, POLARIZATION FUNCTIONS, ELECTRONIC-STRUCTURE, ROTATIONAL BARRIER, PADE APPROXIMANTS, GROUND-STATE, MOLECULE
N2 - The multireference, state specific, second-order, Brillouin-Wigner perturbation theory is presented. A posteriori corrections are made which in the case of a single reference function recover the well-known formula of second-order many-body perturbationtheory, i.e. Moller-Plesset 'MP2' theory, and in the multireference case yields a state specific multireference second-order Rayleigh-Schrodinger perturbation theory. Applications to the bond breaking processes in the ground states of the BH and FH molecules are described using basis sets for which the corresponding full configuration interaction calculations are possible. Multireference Brillouin-Wigner coupled cluster calculations, in the CCSD approximation, are presented for these diatomic moleculesusing the same basis sets.
ER -
HUBAČ, Ivan. Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH. \textit{MOLECULAR PHYSICS}. GB - Spojené království Velké Británie a, 2006, roč.~104, 13-14, 20 s. ISSN~0026-8976. Dostupné z: https://dx.doi.org/10.1080/00268970600662499.
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