On some ways of modifying semiempirical quantum chemical methods

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

doi:10.1002/(SICI)1097-461X(1996)58:2<175::AID-QUA6>3.0.CO;2-V

On some ways of modifying semiempirical quantum chemical methods

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

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	175-184
Number of pages	10
Journal	International Journal of Quantum Chemistry
Volume	58
Issue number	2
DOIs	https://doi.org/10.1002/(SICI)1097-461X(1996)58:2<175::AID-QUA6>3.0.CO;2-V
Publication status	Published - 1996 Jan 1
Externally published	Yes

ASJC Scopus subject areas

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

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10.1002/(SICI)1097-461X(1996)58:2<175::AID-QUA6>3.0.CO;2-V

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AU - Zilberberg, I. L.

AU - Yudanov, I. V.

PY - 1996/1/1

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N2 - 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.

AB - 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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On some ways of modifying semiempirical quantum chemical methods

Abstract

ASJC Scopus subject areas

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