Atomic C 6 dispersion coefficients : A four-component relativistic Kohn-Sham study

摘要: We present C 6 homo- and heteroatomic dispersion coefficients for all closed-shell atoms of the periodic table based on dipole–dipole polarizabilities at imaginary frequencies calculated using our recent extension complex polarization propagator approach to four-component relativistic Kohn–Sham approach. Lack proper reference data bars definite conclusions as which density functional shows overall best performance, we therefore call state-of-the-art wave function-based correlated calculations coefficients. Scalar effects are significant already elements light zinc, whereas spin–orbit must be taken into account only very heavy elements.