Symmetry restricted multiconfiguration annihilation of single excitations. II. Applications: Electronic states of methylnitrene
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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. © 1978 American Institute of Physics.
author list (cited authors)
Lucchese, R. R., & Yarkony, D. R.