ISSN:
1432-2234
Keywords:
MRSDCI
;
Non-linear expression
;
Size consistent
;
Coupled pair
;
Quadruple correction
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary We develop an approximate size consistent method within a framework of the multi-reference configuration interaction scheme. The Rayleigh-Schrödinger perturbation theory is employed with a specific selection of the unperturbed part of the electronic Hamiltonian. The second order energy is obtained by a set of equations similar to the quasidegenerate variational perturbation theory of Cave and Davidson. The approximate fourth order energy is obtained by solving a set of equations similar to the coupled electron pair approximation (CEPA). The method has been tested for two simple systems, BeH2 and N2, and the results are quite encouraging.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00532005
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