Spin-orbit effects on total energies and properties

Spin-orbit effects on total energies and properties 

For most atomic and molecular states for which AREP calculations at the HF or post-HF levels are manageable, one can also perform two-component REP calculations. When spin-orbit interactions represented by the ESO of Eq.(6) are added in electronic structure calculations, the resulting electronic state may be called a fine-structure state. By definition, states calculated by the two-component REP methods are fine structure states unless special provision is made to produce spin-averaged configurations. At the HF level of theory starting from a single determinant, AREP and REP calculations may be performed for the identical configuration for a closed shell state, but that may not 

Correlation energies (Ec) and energy lowering for Rn2 due to spin-orbit interactions (A o ) using a (7s7p3dlf) basis set at the MP2, CCSD, and CCSD(T) levels of theory. Units are in Hartree. 

While the total energy lowering due to spin-orbit interaction increases drastically as the core becomes smaller, and the ESO is included for inner valence shells, spin-orbit effects on valence properties will become significant only for 

Differences in spinor energies Ae (in eV) and radial maxima Ar (in bohr) of valence Pj 2 P3/2 spinors for p-block elements from atomic DHF calcula- 

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