Self-Consistent Auxiliary Density Perturbation Theory.

The working equations for the extension of auxiliary density perturbation theory (ADPT) to hybrid functionals, employing the variational fitting of the Fock potential, are derived. The response equations in the resulting self-consistent ADPT (SC-ADPT) are solved iteratively with an adapted Eirola-Nevanlinna algorithm. As a result, a memory and CPU time efficient implementation of perturbation theory free of four-center electron repulsion integrals (ERIs) is obtained.

Analytic second derivatives from auxiliary density perturbation theory.

The working equations for the calculation of analytic second energy derivatives in the framework of auxiliary density functional theory (ADFT) are presented. The needed perturbations are calculated with auxiliary density perturbation theory (ADPT) which is extended to perturbation dependent basis and auxiliary functions sets. The obtained ADPT equation systems are solved with the Eirola-Nevanlinna algorithm.