The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules

E. van Lenthe, J. G. Snijders, E. J. Baerends
1996 Journal of Chemical Physics  
In this paper we will calculate the effect of spin-orbit coupling on properties of closed shell molecules, using the zero-order regular approximation to the Dirac equation. Results are obtained using density functionals including density gradient corrections. Close agreement with experiment is obtained for the calculated molecular properties of a number of heavy element diatomic molecules.
doi:10.1063/1.472460 fatcat:6mjai2oo2rggvcr4loj37gy2em