General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms

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Abstract
A general contraction scheme for Gaussian basis sets is presented. The contraction coefficients are defined by the natural orbitals obtained from an atomic configuration‐interaction calculation. Such atomic natural orbitals provide an excellent basis for molecular electronic structure calculations. Large primitive sets can be contracted to only a few functions without significant loss in either the SCF or correlation energy. Polarization functions can be included using the same approach.