Perturbative total energy evaluation in self-consistent field iterations: tests on molecular systems.
The corrected Hohenberg-Kohn-Sham and corrected Harris total energy functionals recently proposed [B. Zhou and Y. A. Wang, J. Chem. Phys. 128, 084101 (2008)] have been generalized to the Hartree-Fock method. We have tested the functionals on a few molecular systems and found them to be very useful in accelerating the convergence of the total energy during a self-consistent field process.
Department of Chemistry, University of British Columbia, Vancouver, British Columbia V6T 1Z1, Canada.
Yu Adam
YA
Zhang
Yan Alexander
YA
Wang