Atomic coreless Hartree–Fock pseudopotentials for atoms K through Zn

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Abstract
Using the coreless Hartree–Fock (CHF) pseudopotential approach we have generated pseudopotentials for the atoms K through Zn. Atomic calculations indicate that excitation energies and orbital energies using these pseudopotentials are in excellent agreement with ab initio Hartree–Fock calculations. Optimized small basis sets for use with these pseudopotentials are presented along with tests for these basis sets. When used in molecular calculations these coreless Hartree–Fock pseudopotentials should provide ab initio quality energies and wavefunctions while reducing the computational effort.