Two new calculations of the electronic energy of the ground state of the water molecule yield energies lower than those of any previously reported variational calculations. A fixed-node quantum Monte Carlo calculation gives −76.420(1) hartrees and an analytic variational calculation gives −76.4274 hartrees. These values lie only 17 and 11 mhartrees, respectively, above the “experimental” value.
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Lüchow et al. (1997) studied this question.
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