Mathematical aspects of the LCAO MO first order density function (5): centroid shifting of MO shape functions basis set, properties and applications
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In MO SCF theory and related computational levels, the first order density function (DF) can be considered as a linear combination of the MO shape functions (ShF) set. This work studies the possibility of constructing a centroid function from the ShF set elements using it to perform a ShF set origin shift, while permitting the DF decomposition in two well defined function terms. The properties and consequences of such a simple operation are analyzed in deep.
KeywordsDensity function (DF) SCF theory MO shape functions (ShF) MO ShF centroid MO centroid shifted ShF Ionization potentials Atomic shell approximation DF
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