Abstract
This paper proposes a criterion for determining a basis set for calculating potential energy curves and surfaces. The point of view taken in this study is based on a partitioning of the energy into several terms of clear physical interpretation (Valdemoro et al., Chem. Phys. Lett., 147 (1988) 219; Reguero and Valdemoro, in R. Carbó (Ed.), Basic Aspects of Quantum Chemistry, Elsevier, Amsterdam, 1989; Absar and Coleman, Chem. Phys. Lett., 39 (1976) 609). One of these terms is a constant depending only on the basis set used and so it depends neither on the system nor its geometry. The behaviour of this term in a classical treatment of the H 3 potential energy surface is analysed. A test calculation of the LiH potential energy curve is carried out with satisfactory results.
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