The convergence of complete active space self-consistent-field energies to the complete basis set limit.
Examination of the convergence of full valence complete active space self-consistent-field energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant Hartree-Fock energies. Calculations on 26 molecular examples with the sequence of ntuple-zeta augmented polarized (nZaP) basis sets (n=2, 3, 4, 5, and 6) are used to evaluate complete basis set extrapolation schemes. The most effective extrapolation reduces the rms one-electron basis set truncation errors from 3.03, 0.58, and 0.12 mhartree to 0.23, 0.05, and 0.014 mhartree for the 3ZaP, 4ZaP, and 5ZaP basis sets, respectively.
Petersson
George A
GA
Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown, Connecticut 06459-0180, USA.
Malick
David K
DK
Frisch
Michael J
MJ
Braunstein
Matthew
M