ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
Recently developed single-root multireference Brillouin-Wigner coupled-cluster (MR BWCC) theory, which deals with one state at a time while employing a multiconfigurational reference wave function, is applied to the ground state of the F2 molecule using a two-determinant reference space at the level of the CCSD approximation. The method represents a brand-new coupled-cluster (CC) approach to quasidegenerate problems which combines merits of two theories: the single-reference CC method in a nondegenerate case and the Hilbert space MR CC method in quasidegenerate case. The method is able to switch itself from a nondegenerate to a fully degenerate case in a continuous manner, providing thus smooth potential energy surfaces. Moreover, in contrast to the Hilbert space MR CC approaches, it does not contain the so-called coupling terms and completely reduces to the standard single-reference CC method in a highly nondegenerate region. Using a [4s,3p,1d] and [4s,3p,2d,1f ] basis sets, the calculated potential energy curves are smooth, dissociate correctly and the results are compared with other available multireference techniques as well as experiment. © 1998 American Institute of Physics.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.476071
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