J
2006
Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH
HUBAČ, Ivan
Basic information
Original name
Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH
Edition
MOLECULAR PHYSICS, GB - Spojené království Velké Británie a, 2006, 0026-8976
Other information
Type of outcome
Article in a journal
Field of Study
10301 Atomic, molecular and chemical physics
Confidentiality degree
is not subject to a state or trade secret
Impact factor
Impact factor: 1.690
Organization unit
Faculty of Philosophy and Science in Opava
Keywords in English
FULL CONFIGURATION-INTERACTION, COUPLED-CLUSTER THEORY, POTENTIAL-ENERGY CURVES, DOUBLE-ZETA BASIS, POLARIZATION FUNCTIONS, ELECTRONIC-STRUCTURE, ROTATIONAL BARRIER, PADE APPROXIMANTS, GROUND-STATE, MOLECULE
Tags
International impact, Reviewed
V originále
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.
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