Range-separation by the Yukawa potential in long-range corrected density functional theory with Gaussian-type basis functions

Abstract

The Yukawa potential is used as the short-range potential in long-range correction schemes with the Becke88 exchange functional and Gaussian-type basis functions. It is shown that the new functionals improve both of the accuracies for atomization and Rydberg excitation energies compared with the previous long-range corrected hybrid functionals with the error function. It is suggested that the increased contribution of the HF exchange in short-range region, as well as the decreased one in middle- to long-range region, is responsible for the simultaneous improvement of atomization and long-range excitation energies.