Molecular vibrational frequencies from analytic Hessian of constrained nuclear-electronic orbital density functional theory
Xi Xu, and Yang Yang. Molecular Vibrational Frequencies from Analytic Hessian of Constrained Nuclear-Electronic Orbital Density Functional Theory. Vol. 154, no. 24, J. Chem. Phys., 2021, p. 244110.
Part of the 2021 JCP Emerging Investigators Special Collection
