real-time nuclear-electronic orbital

Frequency and time domain nuclear-electronic orbital equation-of-motion coupled cluster methods: Combination bands and electronic-protonic double excitations

282. F. Pavošević, Z. Tao, T. Culpitt, L. Zhao, X. Li, and S. Hammes-Schiffer, “Frequency and time domain nuclear-electronic orbital equation-of-motion coupled cluster methods: Combination bands and electronic-protonic double excitations,” J. Phys. Chem. Lett. 11, 6435-6442 (2020).

Real-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation

275. L. Zhao, Z. Tao, F. Pavošević, A. Wildman, S. Hammes-Schiffer, and X. Li, “Real-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation,” J. Phys. Chem. Lett. 11, 4052-4058 (2020).