A b i n i t i o multireference CI determinations of the electron affinity of carbon and oxygen

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Abstract
In order to better understand the requirements for obtaining ab initio electron affinities which agree with experiment to within 0.1–0.2 eV, a systematic study has been made of the effects of variations in basis set and choice of CI reference space configurations. Using balanced [8s, 5p, 4d, 2f, 1g] contracted Gaussian basis sets it was possible to obtain values of 1.22 eV for carbon (experimental=1.27 eV) and 1.29 eV for oxygen (experimental=1.46 eV). Enlargement of the (s,p) portion of the basis to near Hartree–Fock limit quality resulted in substantially more correlation energy being recovered but no significant change in the computed electron affinities.