Methods of scaling quantum mechanical molecular force fieldsстатья
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Аннотация: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 successfully in the case where the quantum mechanical force field is determined close to the Hartree-Fock limit. This makes it possible to carry out correction of this force field with maximal retention of the peculiarities inherent in the molecule under investigation. (C) 1997 Elsevier Science B.V.