title: Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.
abstract: The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Møller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basis sets, which contain linear dependencies, are processed only at the MP2 stage via a dual basis set scheme. The local approximation (domain) error has been consistently eliminated by expanding the orbital excitation domains. As a final result, it is demonstrated that the complete basis set limit can be reached for both HF and local MP2 periodic calculations, and a general scheme is outlined for the definition of high-quality atomic-orbital basis sets for solids.
authors.affiliation: Institute for Physical and Theoretical Chemistry, Universität Regensburg, Universitätsstrasse 31, D-93040 Regensburg, Germany. denis.usvyat@chemie.uni-regensburg.de
authors.forename: Denis
authors.initials: D
authors.lastname: Usvyat
authors.forename: Bartolomeo
authors.initials: B
authors.lastname: Civalleri
authors.forename: Lorenzo
authors.initials: L
authors.lastname: Maschio
authors.forename: Roberto
authors.initials: R
authors.lastname: Dovesi
authors.forename: Cesare
authors.initials: C
authors.lastname: Pisani
authors.forename: Martin
authors.initials: M
authors.lastname: Schütz