On some ways of modifying semiempirical quantum chemical methods

G. M. Zhidomirov, Nurbosyn Zhanpeisov, I. L. Zilberberg, I. V. Yudanov

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)175-184
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume58
Issue number2
DOIs
Publication statusPublished - 1996 Jan 1
Externally publishedYes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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