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Semiempirical MO methods: the middle ground in molecular modeling

✍ Scribed by Charles H. Reynolds

Book ID
114142529
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
928 KB
Volume
401
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES

Modification of the NDO model in semiemp
Modification of the NDO model in semiempirical MO theory
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## Abstract We suggest the explicit transformation of the parametrized atomic ϕ‐basis semiempirical Hamiltonian to the LΓΆwdin Ξ» basis. A nontrivial problem then arises concerning the transformation of the four‐index electron interaction matrix Ξ“, for which parametrization is given in the Ο• basis, w

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An approximation of the two-center coulomb integrals in the semiempirical LCAO-MO methods
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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.

On the use of a model function of Coulom
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✍ 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