Journal of Physical Chemistry A, Vol.104, No.11, 2281-2283, 2000
The scalar relativistic contribution to the atomization energies of CF, CF4, and SiF4
The one-electron Douglas Kroll (DK) approach and perturbation theory, accounting for the mass-velocity and Darwin (MVD) terms, are used to compute the scalar relativistic contribution to the atomization energies of CF, CF4, and SiF4. The difference between these two approaches is studied as a function of basis set and level of correlation treatment.