A large unit cell semiempirical molecular orbital approach to the properties of solids. I. General theory
- 14 July 1979
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 12 (13), 2487-2495
- https://doi.org/10.1088/0022-3719/12/13/013
Abstract
Two semiempirical crystal orbital schemes are outlined for the calculation of the properties of perfect and defective solids. Both use periodic boundary conditions with a large unit cell (LUC) to map special points of the Brillouin zone onto the point k=0. One method involves the complete neglect of differential overlap (LUC-CNDO), the other uses intermediate neglect of differential overlap (LUC-INDO). The determination of parameter sets for the elements is discussed.Keywords
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