|
144. Closed-Shell Dual-Purpose INDO/CNDO Semi-Empirical
SCF
by J. A. Ragle, University of Massachusetts, Amherst, Massachusetts 01002, and P. A. Clark, Vassar College, Poughkeepsie, New York 12601 Calculation is a limited-basis set LCAO-MO self- consistent field construction of orbital energies and eigenvectors. Semi-consistent matrix elements are used in the construction of the Fock matrix ( la Pople) and all electrostatic repulsion integrals are taken zero except those of the two-center Coulomb type and one- center Coulomb and exchange types. The basis AOs are Slater-Zener radial functions (with appropriate angular factors) for the atomic valence shell. The program computes orbital eigenvectors, total energy, and dipole moment, together with a Mulliken population analysis. Up to 30 hydrogens and/or 11 second-row atoms may be handled, with the total number of orbitals not to exceed 40. FORTRAN 63 (CDC) Lines of Code: 788 Recommended Citation: J. A. Ragle and P. A. Clark, QCPE 11, 144 (1969). |