Recent advances in LC-DFT

Abstract

DFT is one of the most widely used quantum chemical methods, and it enables us to obtain reasonable chemical properties with an effectively short computational time. Recently, there has been considerable interest in the development and assessment of the new hybrid functional based on the long-range correction (LC) scheme. The exchange functional is partitioned with respect to the inter-electronic separation into long-range and short-range parts using a standard error function. LC solves many of the DFT problems: LC remedies the underestimation of Rydberg excitation energies and corresponding oscillator strengths, the poor reproduction of CT excitations in TD-DFT calculations, and the overestimation of linear and nonlinear polarizabilities of long-chain molecules in CP-DFT calculations. LC is reliable in the calculation of HOMO-LUMO gaps. Moreover, LC successfully provided a good description of van der Waals interactions as well as accurate reaction enthalpies and barrier heights