Titlebook: Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules; The State of the Art Rodney J. Bartlett Conference proceedin

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Jaroslav Ne?et?il,Patrice Ossona de Mendezainties of the best experimental values. Often the calculated predictions appear to be more reliable than measured values. In some cases it has been found that empirical transition moment functions, which have been derived from measured relative intensities, exhibit an incorrect variation with the inter-nuclear distance.

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Ab Initio SCF and CI Studies on the Ground State of the Water Molecule. III. Vibrational Analysis o of the method and its dependence on such variables as the quality of the electronic wavefunctions, subsequent analytical representations of the potential energy, and the particular application of the perturbation theory are discussed.

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