Calculation of exchange-correlation potentials with auxiliary function densities.
The use of Hermite Gaussian auxiliary function densities from the variational fitting of the Coulomb potential for the calculation of exchange-correlation potentials is discussed. The basic working equations for the energy and gradient calculation are derived. The accuracy of this approximation for optimized structure parameters and bond energies are analyzed. It is shown that the quality of the approximation can be systematically improved by enlarging the auxiliary function set. Average errors of 0.5 kcal/mol are obtained with auxiliary function sets including f and g functions. The timings for a series of alkenes demonstrate a substantial performance improvement.
Departamento de Quimica, CINVESTAV, Avenida Instituto Politecnico Nacional 2508, Apartado Postal 14-740, Mexico D.F. 07000, Mexico.
Andreas M
AM
Köster
J Ulises
JU
Reveles
Jorge M
JM
del Campo