Assessment of electron–proton correlation functionals for vibrational spectra of shared-proton systems by constrained nuclear-electronic orbital density functional theory

Yuzhuo Yang, Yuzhe Zhang, Yang Yang, and Xi Xu. Assessment of Electron–Proton Correlation Functionals for Vibrational Spectra of Shared-Proton Systems by Constrained Nuclear-Electronic Orbital Density Functional Theory. Vol. 161, no. 24, J. Chem. Phys., 2024, p. 244103.
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