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- George A . Petersson, David K Malick, Michael J. Frisch, Matthew Braunstein
- The Journal of chemical physics
- 2005

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)

- George A . Petersson, David K Malick, Michael J. Frisch, Matthew Braunstein
- The Journal of chemical physics
- 2006

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)

- Chaehyuk Ko, David K Malick, Dale A. Braden, Richard A. Friesner, Todd J. Martinez
- The Journal of chemical physics
- 2008

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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