Molecular vibrational frequencies with multiple quantum protons within the nuclear-electronic orbital framework

266. T. Culpitt, Y. Yang, P. E. Schneider, F. Pavošević, and S. Hammes-Schiffer, “Molecular vibrational frequencies with multiple quantum protons within the nuclear-electronic orbital framework,” J. Chem. Theory Comput. 15, 6840-6849 (2019).

You might also like
Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian
Quantum simulations of vibrational strong coupling via path integrals
Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach
Alternative wavefunction ansatz for including explicit electron-proton correlation in the nuclear-electronic orbital approach
Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium
Molecular vibrational frequencies within the nuclear-electronic orbital framework
Modeling positrons in molecular electronic structure calculations with the nuclear-electronic orbital method
Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride