Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH

URN to cite this document:: urn:nbn:de:bvb:355-epub-216180
DOI to cite this document:: 10.5283/epub.21618

Usvyat, Denis ; Civalleri, Bartolomeo ; Maschio, Lorenzo ; Dovesi, Roberto ; Pisani, Cesari ; Schütz, Martin

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Date of publication of this fulltext: 25 Jul 2011 09:42

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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 ...