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

Christof Hättig
Forschungszentrum Karlsruhe, Institute of Nanotechnology, P.O. Box 3640, D-76021 Karlsruhe, Germany

Phys. Chem. Chem. Phys. 7, 59-66 (2005).
Received 30th September 2004, Accepted 26th October 2004
First published as an Advance Article on the web 15th November 2004

An implementation of analytic basis set gradients is reported for the optimization of auxiliary basis sets in resolution-of-the-identity second-order Moller-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-zeta basis sets cc-pV5Z (H - Ar) and cc-pV(5 + d) Z (Al - Ar) and the doubly-polarized valence quadruple-zeta 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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