Well-tempered model core potentials for groups 17 and 18

摘要

New family of model core potentials (MCPs) based on the well-tempered basis set expansions was introduced for the elements of groups 17 and 18. Both small- and large-core potentials were developed. The new potentials were tested in RHF calculations for the diatomic halogen and polyatomic interhalogen compounds, and for noble-gas fluorides. For the small-core potentials, the agreement with the results of all-electron calculations using the well-tempered basis sets is excellent.