DOI: 10.1063/1.464304 ISSN:

A new mixing of Hartree–Fock and local density-functional theories

Axel D. Becke
  • Physical and Theoretical Chemistry
  • General Physics and Astronomy

Previous attempts to combine Hartree–Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their simplicity and computational efficiency, and yet greatly improves their predictive power. Very encouraging results of tests on atomization energies, ionization potentials, and proton affinities are reported, and the potential for future development is discussed.

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