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Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

submitted on 01.07.2020, 17:49 and posted on 02.07.2020, 12:11 by Marta L. Vidal, Pavel Pokhilko, Anna Krylov, Sonia Coriani
We present an extension of the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) theory for computing x-ray L-edge spectra, both in the absorption (XAS) and photoelectron (XPS) regimes. The approach is based on the perturbative evaluation of spin-orbit couplings using the Breit-Pauli Hamiltonian and nonrelativistic wave-functions described by the fc-CVS-EOM-CCSD ansatz (EOM-CCSD within the frozen-core core-valence separated (fc-CVS) scheme). The formalism is based on spinless one-particle density matrices. The approach is illustrated by modeling XAS and XPS of several model systems ranging from argon atoms to small molecules containing sulfur and silicon.


Independent Research Fund Denmark - Natural Sciences RP2 grant No. 7014-00258B

U.S. National Science Foundation No. CHE-1856342


Email Address of Submitting Author


Technical University of Denmark



ORCID For Submitting Author


Declaration of Conflict of Interest

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

Version Notes

Version submitted to J. Phys. Chem. Lett. on July 1, 2020