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The effect of electron correlation on the topological and atomic properties of the electron density distributions of molecules

The topological properties of the electron density and the properties of an atom in a molecule are calculated by means of second‐order Møller‐Plesset perturbation theory (MP2) and compared with the results of configuration interaction calculations (C12) which include all single and double substitutions from the Hartree‐Fock reference configuration. A software package for analyzing the effects of electron correlation on the topological properties of the electron density of molecules is described. H2CO is used to provide a numerical example and to indicate that the number of bond critical points is unaffected by the inclusion of electron correlation. Correlation leads to only a small shift in the positions of bond critical points and a small change in the electron density at bond critical points. It is further shown that the energy of an atom in a molecule can be calculated to an accuracy of 1 kcal/mol and the electron population of an atom to about 0.001e. A statistical method is used to show that the deviation of the MP2 correlation correction relative to the CI2 correlation correction for a variety of atomic properties is about 25%.