Constrained Variation Method in Molecular Quantum Mechanics. III. The Use of Multiple Constraints and the Hellman–Feynman Theorem

Abstract

The result of (a) constraining the forces on the nuclei in the lithium hydride molecule to their theoretical values and (b) satisfying the virial theorem by a constrained variation technique are presented. A method for the imposition of multiple constraints was developed, and criteria for the reliability of wavefunctions with regards to the possibility of satisfying theoretical constraints are discussed.