Configuration interaction procedure based on the calculation of perturbation theory natural orbitals: Applications to H2 and LiH

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Abstract
A configuration interaction method, based on the calculation of perturbation theory natural orbitals, is presented. The method offers an attractive alternative to commonly used procedures for obtaining truncated configuration interaction wavefunctions. Studies of H2 and LiH indicate that natural orbitals obtained using first order perturbation theory are nearly identical to those obtained by standard configuration interaction techniques.