Molecular properties with dual basis set methods
نویسندگان
چکیده
منابع مشابه
Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets.
Basis set pairings for dual-basis calculations are presented for the aug-cc-pVXZ (X = D, T, Q) series of basis sets. Fidelity with single-basis results is assessed at the second-order Møller-Plesset perturbation theory (MP2) level within the resolution-of-the-identity (RI) approximation, using the S22 set of noncovalent interactions and a series of electron affinities from the G3 set. Root-mean...
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ژورنال
عنوان ژورنال: Molecular Physics
سال: 2008
ISSN: 0026-8976,1362-3028
DOI: 10.1080/00268970801961013