This title covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. It presents the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals.
This title covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of ther...