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Complex absorbing potentials within EOM-CC family of methods: theory, implementation, and benchmarksZuev, Dmitry; Jagau, Thomas-C; Bravaya, Ksenia B; Epifanovsky, Evgeny; Shao, Yihan; Sundstrom, Eric; Head-Gordon, Martin; Krylov, Anna I
The Journal of chemical physics, 07/2014, Letnik: 141, Številka: 2Journal Article
A production-level implementation of equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) for electron attachment and excitation energies augmented by a complex absorbing potential (CAP) is presented. The new method enables the treatment of metastable states within the EOM-CC formalism in a similar manner as bound states. The numeric performance of the method and the sensitivity of resonance positions and lifetimes to the CAP parameters and the choice of one-electron basis set are investigated. A protocol for studying molecular shape resonances based on the use of standard basis sets and a universal criterion for choosing the CAP parameters are presented. Our results for a variety of π(*) shape resonances of small to medium-size molecules demonstrate that CAP-augmented EOM-CCSD is competitive relative to other theoretical approaches for the treatment of resonances and is often able to reproduce experimental results.
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