Abstract
Configuration Interaction based on floating occupation Hartree–Fock molecular orbitals has proved to be an useful tool in the study of photochemical reactions. In this paper we describe a method for the calculation of the molecular energy gradient of a CI type wavefunction built with orbitals obtained from a semiempirical Hartree–Fock calculation using floating occupation numbers with gaussian broadening. Our method is tested by computing potential energy curves for the acetone photodissociation reaction.
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