The effect of basis set in Kohn-Sham theory on estimating correlation energy was investigated using a density functional subroutine and a Hartree-Fock SCF one-electron density program (working with arbitrary basis set). Lee-Yang-Parr density functional estimation, MP2 perturbation calculation and Davidson's accurate configuration interactions calculations for correlation energies of atoms were used for this test. In the density functional estimation a simple 3-21G basis set has produced the same results as the huge triple-zeta basis set with polarization functions within the chemical accuracy (1 kcal/mol).
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry