Full CI results for Be 2 and (H 2) 2 in large basis sets

Abstract

The ground-state potential curve of the beryllium dimer is investigated within the frozen-core approximation at the full CI level of accuracy with a series of large gaussian basis sets. The largest basis (8s + 5p + 2d + 1f on each atom) yielded 1.86 kcal/mole and 4.75 a o for D e and R e. The interaction in the hydrogen molecule dimer is examined at a planar T geometry in an 80 function gaussian basis. Results are presented at the single-and multi-reference SDCI and full CI levels of accuracy. The full CI calculation included 912464 CSFs and predicted an interaction energey of 165 μhartree at this geometry.