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Complex absorbing potentials (CAPs) are artificial potentials added toelectronic Hamiltonians to make the wave function of metastable electronicstates square-integrable. This makes electronic-structure theory of resonancescomparable to that of bound states, thus reducing the complexity of theproblem. However, the most often used box and Voronoi CAPs depend on severalparameters that have a substantial impact on the numerical results. Among theseparameters are the CAP strength and a set of spatial parameters that define theonset of the CAP. It has been a common practice to minimize the perturbation ofthe resonance states due to the CAP by optimizing the strength parameter whilefixing the onset parameters although the performance of this approach stronglydepends on the chosen onset. Here we introduce a more general approach thatallows one to optimize not only the CAP strength but also the spatialparameters. We show that fixing the CAP strength and optimizing the spatialparameters is a reliable way for minimizing CAP perturbations. We illustratethe performance of this new approach by computing resonance energies and widthsof the temporary anions of dinitrogen, ethylene, and formic acid. This is doneat the Hartree-Fock and equation-of-motion coupled-cluster singles and doubleslevels of theory, using full and projected box and Voronoi CAPs.

A new strategy to optimize complex absorbing potentials for the computation of resonance energies and widths