|
100. CNDOTWO: SCF-LCAO-MO with Complete Neglect of
Differential Overlap
by P. A. Clark, Mount Holyoke College, South Hadley, Massachusetts 01075, and J. L. Ragle, University of Massachusetts, Amherst, Massachusetts 01002 This program performs calculations of the type described by J. A. Pople and G. A. Segal (see QCPE 91). This program was developed from the Extended Hckel scheme of R. Hoffmann (QCPE 48) and so should be somewhat familiar to users of the latter routine. Facilities are provided for treating first- and second- row atoms, with up to 42 atomic orbitals. FORTRAN (CDC 3600) Lines of Code: 575 Recommended Citation: P. A. Clark and J. L. Ragle, QCPE 11, 100 (1967). |