The performance of density functional theory with the correlation consistent basis sets.
Description:
Density functional theory has been used in combination with the correlation consistent and polarization consistent basis sets to investigate the structures and energetics for a series of first-row closed shell and several second-row molecules of potential importance in atmospheric chemistry. The impact of basis set choice upon molecular description has been examined, and irregular convergence of molecular properties with respect to increasing basis set size for several functionals and molecules…
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Date:
August 2005
Creator:
Wang, Xuelin
Partner:
UNT Libraries