Abstract
The behavior of Sapporo-nZP-2012 (n=D, T, Q) basis sets for 3d atoms is investigated. It is shown that total atomic energies obtained using Sapporo sets of increasing quality converge to a limit. Several schemes are used to determine these limits and comparisons are made to numerical Hartree–Fock energies and to limits obtained with correlation consistent sets (cc-pVnZ, n=T, Q, 5). While differences in energy relative to numerical HF are larger for Sapporo-nZP-2012 sets (16–40mEh) than for correlation consistent basis sets (∼0.005mEh), the systematic nature of the Sapporo-nZP-2012 sets may provide a reasonable alternative when the correlation consistent basis sets are not available.
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