AN IMPLEMENTATION OF A KOHN-SHAM DENSITY-FUNCTIONAL PROGRAM USING A GAUSSIAN-TYPE BASIS-SET - APPLICATION TO THE EQUILIBRIUM GEOMETRY OF C-60 AND C-70

An implementation of the Kohn-Sham procedure with orbitals expanded in a Gaussian-type basis is presented. It has been built into the direct -SCF program of a TURBOMOLE package, from which it inherits the abilit y to exploit all finite point groups. While the one-electron and Coulo mb part of the problem are handled exactly as in the Hartree-Fock case , the exchange-correlation part is treated by a three-dimensional nume rical integration. The code is designed to exploit the sparseness inhe rent in the problem and nearly everything is done in terms of matrix o perations. An analytic geometry gradient has been implemented on the s ame lines. Calculations on the equilibrium geometry of the fullerenes C60 and C70 are reported.