Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods
نویسندگان
چکیده
منابع مشابه
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The performance of the [2]S and [2]R12 universal perturbative corrections that account for oneand many-body basis set errors of singleand multiconfiguration electronic structure methods is assessed. A new formulation of the [2]R12 methods is used in which only strongly occupied orbitals are correlated, making the approach more amenable for larger computations. Three model problems are considere...
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ژورنال
عنوان ژورنال: Molecular Physics
سال: 2009
ISSN: 0026-8976,1362-3028
DOI: 10.1080/00268970802708942