David K Malick

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Examination of the convergence of full valence complete active space self-consistent-field energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant Hartree-Fock energies. Calculations on 26 molecular examples with the sequence of ntuple-zeta augmented polarized (nZaP) basis sets (n=2, 3,(More)
Examination of the convergence of full valence complete active space self-consistent-field configuration interaction including all single and double excitation (CASSCF-CISD) energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant energies. Calculations on the lowest four singlet states(More)
Time-dependent density functional theory (TDDFT) is implemented within the Tamm-Dancoff approximation (TDA) using a pseudospectral approach to evaluate two-electron repulsion integrals. The pseudospectral approximation uses a split representation with both spectral basis functions and a physical space grid to achieve a reduction in the scaling behavior of(More)
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