De-perturbative corrections for charge-stabilized double ionization potential equation-of-motion coupled-cluster method

摘要

Charge stabilization improves the numeric performance of double ionization potential equation-of-motion (EOM-DIP) method when using unstable (autoionizing) dianion references. However, the stabilization potential introduces an undesirable perturbation to the target states' energies. Here we introduce and benchmark two approaches for removing the perturbation caused by the stabilization. The benchmark calculations of excitation energies in selected diradicals illustrate that the so-called core correction based on evaluating the perturbation in a small basis set is robust and yields reliable EOM-DIP values, i.e., the errors of 0.0-0.3eV against a similar-level coupled-cluster approach.