The accuracy of Kohn-Sham density functional theory depends on the exchange-correlation functional. We have now developed two new functionals, called MN15-L (local) and MN15 (hybrid), that have broader accuracy than any previously available functionals. The properties considered in the parameterization include bond energies, atomization energies, ionization potentials, electron affinities, proton affinities, reaction barrier heights, noncovalent interactions, isomerization energies, atomic excitation energies, absolute atomic energies, and molecular structures. A special consideration is that both new functionals are designed to be accurate for multi-reference systems (MR54 database), single-reference systems (SR313 database), and noncovalent interactions (NC87 database). Both new functionals are available now in Fortran in MFM 2.0, and they will also be included in the next release of Gaussian. Read more: MN15-L and MN15.
April 6, 2016