Accurate molecular energies by extrapolation of atomic energies using an analytic quantum mechanical model

TL;DR

This paper introduces an analytic quantum mechanical method that estimates molecular energies accurately by extrapolating atomic energies, achieving errors comparable to advanced density functional models.

Contribution

The paper presents a novel analytic quantum mechanical approach based on Slater's Xalpha method for estimating molecular energies from atomic energies.

Findings

Mean absolute error of about 16 kcal/mol for 56 molecules

Comparable or better accuracy than some density functional models

Efficient estimation of molecular energies from atomic energies

Abstract

Using a new analytic quantum mechanical method based on Slater's Xalpha method, we show that a fairly accurate estimate of the total energy of a molecule can be obtained from the exact energies of its constituent atoms. The mean absolute error in the total energies thus determined for the G2 set of 56 molecules is about 16 kcal/mol, comparable to or better than some popular pure and hybrid density functional models.