A BSSE-FREE SCF ALGORITHM FOR INTERMOLECULAR INTERACTIONS .2. SAMPLE CALCULATIONS ON HYDROGEN-BONDED COMPLEXES

The usefulness and reliability of the recent BSSE-free SCF algorithm based on the "chemical Hamiltonian approach" (CHA/F) is demonstrated by calculating potential curves for several hydrogen-bonded complexes with 4-31G, 6-31G, and 6-31G** basis sets. It is concluded that the CHA/F scheme gives results that are numerically close to those of the Boys-Bernardi a posteriori correction scheme but are free from the "overcompensation" characteristic of the latter at smaller distances and given basis sets.