Abstract
The general semiempirical MO method can be obtained by introduction of LCAO into the density functional total energy expression. To achieve this the Gunnarsson-Bengt Lundqvist expression for the exchange-correlation energy must be used. The molecular orbitals in semiempirical theory are thus “Kohn-Sham orbitals” in density functional theory.
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Lindholm, E., Lundqvist, S. (1987). Deduction of Semiempirical Mo Methods from Density Functional Theory. In: Erdahl, R., Smith, V.H. (eds) Density Matrices and Density Functionals. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-3855-7_27
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DOI: https://doi.org/10.1007/978-94-009-3855-7_27
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