ON SOME WAYS OF MODIFYING SEMIEMPIRICAL QUANTUM CHEMICAL METHODS

摘要

The problems of semiempirical quantum chemical calculations of (a) spin densities in paramagnetic organometallics, (b) hydrogen bonds, and (c) bond energies and the structure of transition-metal compounds are discussed. Some modifications of the existing semiempirical quantum chemical method are presented. An extended NDDO approximation has been developed. This scheme includes explicit symmetric orthogonalization of the core Hamiltonian and the use of Hellmann's effective core potential for core-electron interaction. (C) 1996 John Wiley & Sons, Inc. [References: 64]