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Issue 1, 2005
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Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr

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Abstract

An implementation of analytic basis set gradients is reported for the optimization of auxiliary basis sets in resolution-of-the-identity second-order Møller–Plesset perturbation theory (RI-MP2) and approximate coupled-cluster singles-and-doubles (RI-CC2) calculations. The analytic basis set gradients are applied in the optimization of auxiliary basis sets for a number of large one-electron orbital basis sets which provide correlation energies close to the basis set limit: the core–valence basis sets cc-pwCVXZ (B–Ne, Al–Ar) with X = D, T, Q, 5, the quintuple-ζ basis sets cc-pV5Z (H–Ar) and cc-pV(5 + d)Z (Al–Ar) and the doubly-polarized valence quadruple-ζ basis sets QZVPP for Li–Kr. The quality of the optimized auxiliary basis sets is evaluated for several test sets with small and medium sized molecules.

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Publication details

The article was received on 30 Sep 2004, accepted on 26 Oct 2004 and first published on 15 Nov 2004


Article type: Paper
DOI: 10.1039/B415208E
Citation: Phys. Chem. Chem. Phys., 2005,7, 59-66
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    Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr

    C. Hättig, Phys. Chem. Chem. Phys., 2005, 7, 59
    DOI: 10.1039/B415208E

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