Atomic coreless Hartree–Fock pseudopotential for atoms Li through Nea)

Publisher Website
Google Scholar
Abstract
The coreless Hartree–Fock (CHF) pseudopotential method, previously developed and applied to atoms K through Zn, is used in this paper to generate Hartree–Fock quality pseudopotentials for atoms of the first row of the Periodic Table (Li–Ne). These potentials are tested for various electronic states of the atoms. Also presented are small optimized basis sets designed for use with these potentials. These CHF pseudopotentials and basis sets satisfactorily replace the effects of the core orbitals thereby allowing for savings in computational effort when used in molecular calculations.