METHODS OF SCALING QUANTUM-MECHANICAL MOLECULAR-FORCE FIELDS

A comparative analysis of various methods of empirical scaling of the quantum mechanical harmonic molecular force fields has been performed. The Pulay method of scaling is stressed to be applicable most success fully in the case where the quantum mechanical force field is determin ed close to the Hartree-Fock limit. This makes it possible to carry ou t correction of this force field with maximal retention of the peculia rities inherent in the molecule under investigation. (C) 1997 Elsevier Science B.V.