Abstract
In order to apply wavefunction-based correlation methods to solids it isnecessary to have reliable Hartree–Fock (HF) results for the infinite systemof interest. We performed Hartree–Fock calculations for the group 2 heavyalkali-earth metals Ca, Sr, and Ba. For that, basis sets of valence-double-ζ quality have been optimized for the periodic systems. In all cases small-core pseudopotentialswere used to deal with the scalar-relativistic effects. We determine the cohesive energies,the equilibrium volumes and the bulk moduli of the systems at the Hartree–Fock level andcompare them with experimental data as well as the results of density functionaltheory calculations. Relativistic effects in the case of Ba are estimated by using anon-relativistic pseudopotential. The comparative HF versus the density functionaltheory (DFT) study of the electronic structures of Ca, Sr, and Ba has been performed.
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