화학공학소재연구정보센터
Chemical Physics Letters, Vol.637, 120-126, 2015
Behavior of the Sapporo-nZP-2012 basis set family
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 (16-40 mEh) than for correlation consistent basis sets (similar to 0.005 mE(h)), the systematic nature of the Sapporo-nZP-2012 sets may provide a reasonable alternative when the correlation consistent basis sets are not available. (C) 2015 Elsevier B.V. All rights reserved.