A small ExTG-contracted Gaussian basis for ²Li Rydberg states (n≤7, S–G) delivers >10⁻² eV EOM-CCSD accuracy and beats a larger universal Rydberg basis.
Using Koopmans’ theorem for constructing basis sets: approaching high Rydberg excited states of lithium with a compact Gaussian basis
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Preparing Small Gaussian Basis for Highly Accurate Ab Initio Description of Lithium Rydberg States
A small ExTG-contracted Gaussian basis for ²Li Rydberg states (n≤7, S–G) delivers >10⁻² eV EOM-CCSD accuracy and beats a larger universal Rydberg basis.