Alexandre Rocha | SBQT 2021 | Galoá Proceedings

Universidade Federal do Rio de Janeiro

Alexandre Rocha

Also published on: SBQT 2023

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Relaxation of orbitals during MCSCF step

Publication: Simulating X-ray Photoelectron Spectra using Multireference Algebraic Diagrammatic Construction Theory

Nice work, Carlos. I would like to know if the core electron excitation is taken into account in the MCSCF step. If so, how do you treat the problem of variational collapse?

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Co-authors (3)

Publications in other proceedings