Symmetry restricted multiconfiguration annihilation of single excitations. II. Applications: Electronic states of methylnitrene

The symmetry restricted multiconfiguration annihilation of single excitations (SRMCASE) procedure is used to obtain multiconfiguration (MC) self-consistent-field wavefunctions for the 3A2, 1E, and 1A1 states of CH3N. The MC description of these states is seen to represent a significant improvement over the single configuration approximation. In particular, a more reasonable value for the 1E–1A1 separation is obtained. The convergence properties of the SRMCASE algorithm are considered and shown to be quite satisfactory.