Non-empirical calculations with valence-shell molecular orbitals
Abstract
The method of performing valence-shell molecular orbital calculations published previously is enhanced by the addition of a pseudopotential. This corrects for multi-centre core–valence overlap and prevents collapse of the valence wave function into the core. The method has been implemented in ATMOL3. The method is tested by calculation on Li2, N2, CF4, CBr4, TiH3F and MnO–4, a comparison being made with all-electron calculations in the same basis.