Accurate orbital amplitudes at nuclei frog gaussian basis sets

• Published in: Chemical physics letters 1978-06, Vol.56 (3), p.484-489
• Main Authors: Christiansen, P.A., McCullough, E.A.
• Format: Article
• Language: English
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/0009-2614(78)89021-6

A simple extrapolation procedure combining wavefunctions obtained from gaussian basis sets with exact solutions of the nuclear cusp equations is proposed for computing orbital amplitudes at nuclei. Comparison with exact results for atoms and diatomic molecules indicates that the procedure is capable of giving Hartree—Fock amplitudes with errors of at most 10 −2 for the low amplitude outer orbitals and errors of less than 10 −3 for the important inner orbitals. The resulting errors in the total densities are around 10 −2. These accuracies are comparable with those obtained with energy-optimized Slater basis sets.