Principles for a direct <scp>SCF</scp> approach to <scp>LICAO</scp>–<scp>MO</scp><i>ab</i>‐<i>initio</i> calculations
Abstract The principles and structure of an LCAO ‐ MO ab ‐ initio computer program which recalculates all two‐electron integrals needed in each SCF iteration are formulated and ...