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Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar)
Article presenting cc-pV(n+d)Z correlation consistent basis sets of double- through quintuple-ΞΆ quality for the atoms Al-Ar that have been modified for use with density functional theory (DFT). These basis set modifications include truncation of high-angular momentum basis functions, recontraction of the s- and p-functions, and reoptimization of basis function exponents with generalized gradient approximation and hybrid-DFT functionals. The effects of basis set truncation, recontraction, and reoptimization are shown to improve convergence behavior in atomic energies as well as dissociation energies and enthalpies of formation.
Date:
June 8, 2019
Creator:
Mahler, Andrew; Determan, John J. & Wilson, Angela K.
System:
The UNT Digital Library