Constrained-Variation Method in Molecular Quantum Mechanics. Comparison of Different Approaches

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Abstract
Numerical results are presented for the lithium hydride molecule, obtained by different techniques of the constrained-variation method. The constrained wavefunction, the degree to which the constraint is satisfied, and the sacrifice in energy are compared. The constraint operator used was the electronic dipole moment in one case and the total Hellmann—Feynman force in another. In both cases, the parametrization procedure in the direct solution approach (Method I B) was found to be superior.