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Semi-empirical approximations for the coulomb and bond integrals in simple LCAO-MO methods

✍ Scribed by Ricardo Ferreira

Book ID
104791659
Publisher
Springer
Year
1965
Tongue
English
Weight
496 KB
Volume
3
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

An approximation of the two-center coulo
An approximation of the two-center coulomb integrals in the semiempirical LCAO-MO methods
✍ N. Tyutyulkov; A. Gochev; F. Fratev πŸ“‚ Article πŸ“… 1969 πŸ› Elsevier Science 🌐 English βš– 151 KB

It is shown that the singlet and triplet transition energies of hydrocarbons may be calculated by means of the generalised Mataga-Nishimoto approximation for the two-center Coulomb integrals.

Semi-quantitative and semi-empirical ver
Semi-quantitative and semi-empirical versions in the quasi-relativistic SCF-MO-LCAO methods: Numerical calculations for (PtCl6)2βˆ’
✍ I. B. Bersuker; S. S. Budnikov; B. A. Leizerov πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 694 KB

## Abstract Quasi‐relativistic (QR) versions of the CNDO and Mulliken–Wolfsberg–Helmholz (MWH) semiempirical methods based on the SCF‐QR‐MO‐LCAO method given earlier are worked out. For the CNDO method only the basic formulas and matrix element expressions are given, while for the MWH one, the para

On the use of a model function of Coulom
On the use of a model function of Coulomb hole approximation for evaluation of the Coulomb integrals in semiempirical SCF MO methods
✍ M.J. Filatov; I.L. Zilberberg; G.M. Zhidomirov πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 273 KB

In order to evaluate the Coulomb and exchange integrals in the semiempirical SCF MO methods over an spd-basis of orbitals, an approximation of the model function of the Coulomb hole is used. The procedure of calculating mono-and bicentric Coulomb integrals based on the properties of Fourier transfor