Correlation energy extrapolation by intrinsic scaling. IV. Accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine.
The method of extrapolation by intrinsic scaling, recently introduced to obtain correlation energies, is generalized to multiconfigurational reference functions and used to calculate the binding energies of the diatomic molecules C2, N2, O2, and F2. First, accurate approximations to the full configuration interaction energies of the individual molecules and their constituent atoms are determined, employing Dunning's correlation consistent double-, triple- and quadruple zeta basis sets. Then, these energies are extrapolated to their full basis set limits. Chemical accuracy is attained for the binding energies of all molecules.
Bytautas
Laimutis
L
Department of Chemistry and Ames Laboratory USDOE, Iowa State University, Ames, Iowa 50011, USA.
Ruedenberg
Klaus
K