Relativistic effects play important roles in molecules containing heavy atoms. A general scheme using exact two-component theory with atomic-mean-field (X2CAMF) integrals is presented with an efficient implementation to treat relativistic effects, including scalar relativistic effects, spin-orbit coupling, and Breit interaction. With benchmarks calculations of equilibrium bond lengths, harmonic frequencies, and dipole moments of diatomic molecules, the X2CAMF approach is demonstrated to accurately reproduce the corrections of four-component theory. The X2CAMF scheme is generally compatible with quantum chemistry methods. It is combined with spin-orbit coupled-cluster (SO-CC) method for highly accurate calculations of molecular equilibrium structures and dissociation energies of heavy-atom-containing molecules.

Accurate and efficient treatment of relativistic effects using exact two-component theory with atomic-mean-field Integrals

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