Local-energy calculations on the ground state of the hydrogen molecule ion

Abstract

This paper reports some new wave functions for the ground state of the hydrogen molecule ion which give lower values for the mean energy than do previously published functions of comparable complexity. The wave functions were optimized first by the local-energy method and then by the variation principle. With wave functions of as high quality as those discussed here, the two optima were found to be very similar. The variation-principle optima, however, still gave better expectation values for one-electron operators.