Issue 1, 2005

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

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.

Article information

Article type
Paper
Submitted
30 Sep 2004
Accepted
26 Oct 2004
First published
15 Nov 2004

Phys. Chem. Chem. Phys., 2005,7, 59-66

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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