Accelerating Hartree--Fock exchange calculation using the TURBOMOLE program system: different techniques for different purposes

Abstract

Hartree--Fock theory is one of the most ancient methods of computational chemistry, but up to the present day quantum chemical calculations on Hartree--Fock level or with hybrid density functional theory can be excessively time consuming. We compare three currently available techniques to reduce the computational demands of such calculations in terms of timing and accuracy.