The Role of the Basis Set: Assessing Density Functional Theory

Abstract

When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In addition, the dependency of the semiempirical fits to a given basis set for a generalised gradient approximation and a hybrid functional is investigated. The resulting functionals are then tested for other basis sets, evaluating their errors and transferability.

Journal of Chemical Physics, in press (305330JCP). [RevTeX 4 format]

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