Systematic Approaches to Predictive Computational Chemistry using the Correlation Consistent Basis Sets
Description:
The development of the correlation consistent basis sets, cc-pVnZ (where n = D, T, Q, etc.) have allowed for the systematic elucidation of the intrinsic accuracy of ab initio quantum chemical methods. In density functional theory (DFT), where the cc-pVnZ basis sets are not necessarily optimal in their current form, the elucidation of the intrinsic accuracy of DFT methods cannot always be accomplished. This dissertation outlines investigations into the basis set requirements for DFT and how the …
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Date:
May 2009
Creator:
Prascher, Brian P.
Partner:
UNT Libraries