Kohn—Sham bond lengths and frequencies calculated with accurate quadrature and large basis sets

摘要: Abstract We report calculations of bond lengths and frequencies using Kohn—Sham theory, defined as replacing the exchange term in Hathree—Fock self-consistent field procedure by potentials density functional theory. Several functionals are tested including local approximation to energy. Becke's non-local correction exchange, Vosko—Wilk—Nusair for correlation with Perdew's energy Lee—Yang—Parr functional. High accuracy quadrature is used, which enables gradient be calculated straightforwardly. The results compared Hartree—Fock theory hydrid DFT methods based on density. On average, from hybrid method much better than SCF lengths, often those second-order Moller—Plesset rather long, but improve basis set increased, large sets dipole moments appear a significant improvement over