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Minimal Auxiliary Basis Set Approach For The Electronic Excitation Spectra Of Organic Molecules, Zehao Zhou, Shane M. Parker
Minimal Auxiliary Basis Set Approach For The Electronic Excitation Spectra Of Organic Molecules, Zehao Zhou, Shane M. Parker
Faculty Scholarship
We report a minimal auxiliary basis model for time-dependent density functional theory (TDDFT) with hybrid density functionals that can accurately reproduce excitation energies and absorption spectra from TDDFT while reducing cost by about \change{two} orders of magnitude. Our method, dubbed TDDFT-ris, employs the resolution-of-the-identity technique with just one $s$-type auxiliary basis function per atom for the linear response operator, where the Gaussian exponents are parametrized across the periodic table using %using tabulated atomic radii with a single global scaling factor. By tuning on a small test set, we determine a single functional-independent scale factor that balances errors in excitation energies …