Mathematical aspects of the LCAO MO first order density function (5): Centroid shifting of MO shape functions basis set, properties and applications

摘要

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.