Contracted or uncontracted polarization functions? Comment on Dunning's correlation-consistent basis sets

For the sake of computational economy, the polarization functions given by Dunning are contracted by multiconfigurational SCF calculations for H, B, C, N, O, F and Ne atoms, For the first-row atoms, B through Ne, the generated contracted polarization functions are (2d/1d), (3d/1d) and (3d/2d) and for H they are (2p/1p), (3p/1p), and (3p/2p) where the numbers before and after the slash are the numbers of uncontracted and contracted polarization functions. Numerical examples on some diatomic molecules and benzene illustrate a large improvement in going from (1d/1d) to (2d/1d) for various molecular properties. (C) 1997 Published by Elsevier Science B.V.