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153. A Program to Calculate Diatomic Overlap between
Slater-Type Orbitals.
by Edward A. Boudreaux, Department of Chemistry, Lionel D. Dureau and L. C. Cusach, Department of Physics, Louisiana State University, Baton Rouge, Louisiana 70803 This program calculates two-center overlap integrals between all possible combinations of s, p, d, and f Slater-type orbitals, having all allowable values of principal quantum numbers, n=1, through 7. Overlaps between orbitals of the type 1p, 2d, and 3f are included. FORTRAN IV Lines of Code: 558 Recommended Citation: E. A. Boudreaux et al., QCPE 11, 153 (1969). |