Ab Initio Effective Potentials for Atoms of the First Three Rows of the Periodic Table.

摘要

The coreless Hartree--Fock effective potential (CHFEP) method is used to replace the core orbitals for atoms of the first three rows of the periodic table. Self-consistent field (SCF) calculations indicate that these effective potentials give Hartree--Fock quality orbitals and orbital energies. Optimized small basis sets for use with these effective potentials are presented along with some tests of these basis sets. It is seen that the effective potential allows one to use such small basis sets without the introduction of any serious error. These smaller basis set calculations allow for great savings in computational time and cost. (ERA citation 01:014822)