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

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.


Email Address of Submitting Author


University of Southern California


United States

ORCID For Submitting Author


Declaration of Conflict of Interest

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