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Previous attempts to combine Hartree–Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their sim...

A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ECP’s are derived from all-electron numer...

Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree–Fock) exchange is computationally exp...

The 6-31G* and 6-31G** basis sets previously introduced for first-row atoms have been extended through the second-row of the periodic table. Equilibrium geometries for one-heavy-atom hydrides calculated for the two-basis...