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A DFT/MRCI Hamiltonian Parameterized Using Only Ab Initio Data: II. Core-Excited States

By Teagan Costain and others at
LogoUniversity of Ottawa
A newly parameterized combined density functional theory and multi-reference configuration interaction (DFT/MRCI) Hamiltonian, termed CVS-QE12, is defined for the computation of K-shell core-excitation and core-ionization energies. This CVS counterpart to the recently reported QE8 Hamiltonian [J. Chem. Phys, 160, 224106 (2024)] is parameterized by fitting to benchmark quality ab initio... Show more
July 10, 2024
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A DFT/MRCI Hamiltonian Parameterized Using Only Ab Initio Data: II. Core-Excited States
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