The MCSCF and the subsequent perturbation calculations were done using a 6-31+G basis set expanded by a set of spd Rydberg functions. Exponents of this additional gaussians were 0.032 and 0.028 for the s and p shells for the oxygen atom, and 0.023 and 0.021 for the carbon atom. For the d functions, a common value of 0.015 was chosen for both heavy atoms. [Pg.47]

Rovibronic wave function, permutadonal symmetry, 682-683 Rydberg states [Pg.804]

The analytic PES function is usually a summation of two- and three-body terms. Spline functions have also been used. Three-body terms are often polynomials. Some of the two-body terms used are Morse functions, Rydberg [Pg.176]

We can further conclude that the success of the Cl-Singles method often depends critically on the chosen basis set. Diffuse (Rydberg-like) excited states usually require the addition of one or two diffuse functions to a split-valence basis set. [Pg.224]

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