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Cherrypicking Resolvents: A General Strategy for Convergent Coupled-Cluster Damped Response Calculations of Core-Level Spectra

preprint
submitted on 04.07.2020, 20:19 and posted on 06.07.2020, 11:48 by Kaushik Nanda, Anna Krylov
Damped response theory calculations within the higher-level coupled cluster methods such as EOM-CCSD are typically divergent in the X-ray regime due to the coupling of response states with the valence ionization continuum. We provide a novel strategy for convergent response calculations in the X-ray regime within the damped response EOM-CCSD framework that include contributions from both the core and valence states to the response.

History

Email Address of Submitting Author

knanda@usc.edu

Institution

University of Southern California

Country

United States

ORCID For Submitting Author

0000-0002-3447-6678

Declaration of Conflict of Interest

A.I.K. is the President and a part-owner of Q-Chem, Inc.

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