Toward a wave-function-based treatment of metals: extrapolation from finite clusters.
High-level ab initio coupled-cluster results with up to quadruple-zeta basis sets are presented for small Be and Mg clusters that are sections of the bulk lattice. It is shown that in combination with density functional calculations these results allow for a reliable extrapolation toward the cohesive energy of the infinite solid.
Stoll
Hermann
H
Institut für Theoretische Chemie, Universität Stuttgart D-70550 Stuttgart, Germany. stoll@theochem.uni-stuttgart.de