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

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

2005-03-17

arxiv.org/abs/cond-mat/0503447v1

Physics

Condensed Matter

Materials Science

5 pages, REVTEX

Scientific paper

10.1103/PhysRevB.71.193104

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.

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