An intrinsic localization procedure for active CAS SCF orbitals |
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Institution: | 1. Department of Medical Sciences, Royal College of Surgeons in Ireland, Medical University of Bahrain, P.O. Box 15503, Busaiteen 228, Bahrain;2. Department of Chemistry, RCSI, 123 St Stephen’s Green, Dublin 2, Ireland;1. Department of Chemistry, Seaver Chemistry Laboratory, Pomona College, Claremont, CA 91711, United States;2. DePaul University, 243 South Wabash Avenue, Chicago, IL 60604, United States |
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Abstract: | An intrinsic localization criterion for the active (valence) orbitals of a CAS SCF wavefunction is presented. The localization criterion is based on minimization of the energy of a “perfect pairing” configuration. Equations for carrying out the localization in terms of an exponential transformation are developed. The technique can easily be incorporated into any MC SCF program. The CAS SCF wavefunction obtained using these localized active orbitals corresponds to a full VB calculation where the VB structures are built from orthogonal “molecule adapted minimal basis set atomic orbitals” and thus offers an interpretational advantage over the use of canonical CAS SCF orbitals. The method is applied to the 1,3-dipole, nitrone. |
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