&lt;!--StartFragment--&gt;Metastable states are a challenging problem in electronic structure theory, especially for molecules and high-lying states. A strategy to tackle these problems is to use equation-of-motion coupled-cluster theory (EOM-CC) in combination with a complex absorbing potential (CAP). Different type of states can be addressed depending of the EOM-CCSD method. The underlying theory treats bound and metastable states on the equal footing. In addition to resonance energy and lifetime, properties can also be computed with the recent Q-Chem implementation (in particular Dyson orbitals, permanent and transition dipol moments). The dependence of properties on structural changes are investigated and described using selected systems in which properties depend strongly on the geometry (e.g. He+H-resonance). &lt;!--EndFragment--&gt; D. Zuev, T.-C. Jagau, K. B. Bravaya, E. Epifanovsky, Y. Shao, E. Sundstrom, M. Head-Gordon, A. I. Krylov J. Chem. Phys. 141 (2014) 024102.&lt;!--EndFragment--&gt;

Equation-of-motion coupled-cluster method with complex absorbing potential for metastable electronic states

251st National Meeting (2016)

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