Density functional calculations, using Slater basis sets, with exact exchange

摘要: We report the extension of our Slater-type orbital (STO) basis code for density functional theory (DFT) calculations to include “exact exchange,” so that Hartree–Fock and hybrid DFT may be performed. Exchange integrals are evaluated through insertion a resolution identity, using same auxiliary STO set which was used in original generalized gradient approximation studies. Three-center two-electron by quadrature. A scheme introducing diatomic sets is introduced, enables much larger also an evaluation second-order molecular properties these functionals. Calculations excitation energies valence Rydberg states included.