title: Contraction of completeness-optimized basis sets: application to ground-state electron momentum densities.
abstract: Completeness-optimization is a novel method for the formation of one-electron basis sets. Contrary to conventional methods of basis set generation that optimize the basis set with respect to ground-state energy, completeness-optimization is a completely general, black-box method that can be used to form cost-effective basis sets for any wanted property at any level of theory. In our recent work [J. Lehtola, P. Manninen, M. Hakala, and K. Hämäläinen, J. Chem. Phys. 137, 104105 (2012)] we applied the completeness-optimization approach to forming primitive basis sets tuned for calculations of the electron momentum density at the Hartree-Fock (HF) level of theory. The current work extends the discussion to contracted basis sets and to the post-HF level of theory. Contractions are found to yield significant reductions in the amount of functions without compromising the accuracy. We suggest polarization-consistent and correlation-consistent basis sets for the first three rows of the periodic table, which are completeness-optimized for electron momentum density calculations.
authors: Department of Physics, University of Helsinki, P.O. Box 64, FI-00014 University of Helsinki, Finland. susi.lehtola@alumni.helsinki.fi
authors: Susi
authors: S
authors: Lehtola
authors: Pekka
authors: P
authors: Manninen
authors: Mikko
authors: M
authors: Hakala
authors: Keijo
authors: K
authors: Hämäläinen