An over-approximation of entropy for elemental multiconfigurational ground state electronic structures

The ability to predict the chemical and physical properties of a material is directly related structure interactions its electrons. For materials comprised f-block elements (the lanthanides actinides found in last two rows periodic table), complexity electronic has presented great difficulty understanding, modeling, predicting properties. multiconfigurational ground state structures illustrated herein by combinatorics electron permutations within individual cumulative occupancy configurations. A non-integer orbital representation states described for superposition mixing between multiple near-energy degenerate configurations generalized such way that established are returned approximation with less-complex structures. By considering as statistical mechanics macrostates, electrons microstates those an over-approximation entropy elemental been calculated.