Cusped gaussian wave functions

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Abstract
An orbital-fitting procedure, closely akin to a weighted least-squares method, is described for fitting orbitals expressed in terms of a cusped gaussian basis onto Clementi's accurate SCF orbitals. Use of this procedure for the beryllium atom shows that the resulting orbitals give a good representation of the trends and accuracies to be expected of SCF calculations. Results are presented for the ground state orbital approximations of the first-row atoms of boron to neon, and these support the conclusion of the first paper of this series that an inner-shell 1s orbital can be satisfactorily described by a cusp function and two gaussians, whilst the 2s orbital requires not more than two or three further gaussians to produce better than double-zeta accuracy. For the 2p orbital however, the cusped gaussian basis displays no real advantage over an all-gaussian set, a result which appears to be characteristic of valence orbitals for which no inner-shell orbitals of the same symmetry exist.

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