Slide 8 of 17
DFT can provide significantly better structures and energetics than HF, particularly for systems involving transition metals. Jaguar’s DFT is a robust, flexible, and efficient implementation that can use a variety of functionals to describe the exchange-correlation matrix elements, while computing the Coulomb operator pseudospectrally.
Calculations can be carried out with many common combinations of functionals, including both the traditional non-hybrid and the more accurate hybrid methods, or by creating custom combinations with local or non-local exchange and correlation functionals.
The non-hybrid methods include the full Hartree-Fock terms. The choices for non-hybrid methods include both local (LDA) and non-local (NLDA) density approximation methods: LDA:VWN, NLDA:GGA-II, and NLDA:BLYP.
The hybrid methods employ either the parameters developed for Becke’s three-parameter method (Becke 3) or for Becke’s Half&Half method. These parameters weigh the contributions from the computed Hartree-Fock exchange and from each functional. The choices for hybrid methods include: Becke 3:GGA-II, Becke 3:LYP, and Half&Half.