Behavior of density functionals with respect to basis set. VI. Truncation of the correlation consistent basis sets.
Systematic truncation of the correlation consistent basis sets has been investigated in first and second row atoms and molecules to better understand basis set requirements for density functional theory, particularly the need for high angular momentum functions, as well as to understand possible computational cost savings that could be achieved by using reduced basis sets. The truncation scheme employed follows that recently introduced for ab initio methods [B. Mintz et al., J. Chem. Phys. 121, 5629 (2004)]. Properties examined in the current study include geometries, ionization potentials, electron affinities, and dissociation energies. In general, this investigation shows that a degree of truncation of higher angular momentum functions is possible with limited impact upon energetic properties, and does result in useful CPU time savings. However, not all properties investigated have the same level of dependence upon high angular momentum functions, and, thus, careful selection of truncated basis sets should be made.
Prascher
Brian P
BP
Center for Advanced Scientific Computing and Modeling (CASCaM), Department of Chemistry, University of North Texas, Box 305070, Denton, Texas 76203-5070, USA.
Wilson
Brent R
BR
Wilson
Angela K
AK