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For accurate ab initio description of Rydberg excited states the studysuggests generating the appropriate diffuse basis functions by a cheapvariational optimization of virtual orbitals of the corresponding ion core. Byfollowing this approach, dozens of converged correlated lithium Rydberg states,namely all the states up to 24S, 25P, 14D, 16F and 16G, not yet achieved byother ab initio approaches, could be obtained at the EOM-CCSD level of theorywith compact and mostly state-selective contracted Gaussian basis sets. Despiteits small size and Gaussian character, the optimized basis leads to highlyaccurate excitation energies that differ merely in the order of meV from thereference state-of-the-art explicitly correlated Gaussian method and evensurpass Full-CI results on Slater basis by an order of magnitude.

Using Koopmans' theorem for constructing basis sets: Approaching high Rydberg excited states of lithium with a compact Gaussian basis