title: Approaching the bulk limit with finite cluster calculations using local increments: the case of LiH.
abstract: Finite-cluster calculations employing high-level wavefunction-based ab initio methods and extended atomic-orbital basis sets are used to determine local energy increments for bulk LiH. It is shown that these increments can be converged with respect to cluster size and point-charge embedding so as to yield bulk cohesive energies with an accuracy of better than 1 mE(h), both at the Hartree-Fock and at correlated levels. Instrumental for the efficiency of the scheme is the introduction of non-orthogonal orbitals, at an intermediate stage.
authors.affiliation: Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart, Germany. stoll@theochem.uni-stuttgart.de
authors.forename: Hermann
authors.initials: H
authors.lastname: Stoll
authors.forename: Klaus
authors.initials: K
authors.lastname: Doll