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On some ways of modifying semiempirical quantum chemical methods

✍ Scribed by G. M. Zhidomirov; N. U. Zhanpeisov; I. L. Zilberberg; I. V. Yudanov

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
695 KB
Volume
58
Category
Article
ISSN
0020-7608

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✦ Synopsis

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.

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