A new formulation of the model potential method is developed within the Hatree-Fock-Slater (HFS) scheme. For the purpose of handy applications, the numerically-generated effective potentials are fitted to Bonifacic-Huzinaga type model potentials. Taking advantage of the intrinsically local property of the potentials in HFS formalism, the parameters involved in the model potentials are optimized using the least-square criterion for analytical functional fits without requiring any reference such as orbital energies or experimental term values etc. The frozen-core approximation which is the basic underlying notion of the theory is examined. It is shown that the model potential calculation of the electron population and orbital energies for carbon monoxide almost closely reproduces the all-electron calculation.
https://sci-hub.se/https://doi.org/10.1143/JPSJ.51.3652
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