Non-empirical pseudopotentials for molecular calculations

Abstract

Improved three-parameter atomic pseudopotentials are theoretically determined from lithium to krypton. In view of further molecular calculations, accurate expressions are given for the pseudopotential matrix elements between cartesian gaussian functions. These matrix elements are introduced into the standard IBMOL/H programme leading to the PSIBMOL algorithm. The method is tested on various hydrides of the first three rows of the Periodic Table at the independent particle approximation level. Satisfactory agreement is obtained between pseudopotential and all-electron molecular calculations.