Abstract
Weinhold’s lower bounding formula for the overlap between the exact wavefunction and an approximate wavefunction is applied to the hydrogen atom. The lower bound is examined as a function of both the number of basis set terms used in the bounding inequality and the nonlinear variational parameter in this basis set. A method is then proposed and tested for approximating the integrals over H2 and H3 required by Weinhold’s technique as products of integrals involving only H. In the case studied, the resulting approximate overlap bounds converged to the true bound.
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