Selection of Proper Canonical Orbitals. II. Water

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Abstract
Numerical results of a 13 basis function calculation for the water molecule are presented to illustrate the theory developed in Paper I. As expected, the internally consistent self‐consistent‐field results are better for describing spectra than the traditional results. Orbitals specifically adapted to each transition are still better. No choice of orbitals tried here was really satisfactory for a configuration interaction or perturbation calculation of the correlation energy.