, Volume 106, Issue 4, pp 297-300

Contracted polarization functions for the atoms Ca, Ga–Kr, Sr, and In–Xe

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Abstract.

 Contracted Gaussian-type function sets are proposed for polarization functions of the atoms Ga–Kr and In–Xe. We also report polarization functions for Ca and Sr. A segmented contraction scheme is used for its compactness and computational efficiency. The contraction coefficients and orbital exponents are fully optimized to minimize the deviation from accurate atomic natural orbitals. The present polarization functions yield more than 99% of atomic correlation energies predicted by accurate natural orbitals of the same size.

Received: 23 February 2001 / Accepted: 19 April 2001 / Published online: 13 June 2001