Large scale Hartree-Fock calculations. Compression of two-electron integrals and their indices

by Mitin, A. V.

The new efficient algorithm for a compression of the two-electron repulsion integrals and their indices is proposed and employed in the conventional SCF algorithm of the Hartree-Fock method. Results of numerical investigations of this algorithm obtained in the molecular Hartree-Fock calculations including the largest known one's are presented and discussed.