Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation.
Partovi-Azar P, Sebastiani D.
Partovi-Azar P, et al. Among authors: sebastiani d.
Micromachines (Basel). 2021 Jun 10;12(6):679. doi: 10.3390/mi12060679.
Micromachines (Basel). 2021.
PMID: 34200610
Free PMC article.
Recently, a new method [P. Partovi-Azar and D. Sebastiani, J. Chem. Phys. 152, 064101 (2020)] was proposed to increase the efficiency of proton transfer energy calculations in density functional theory by using the T1 state with additional optimized effective potent …
Recently, a new method [P. Partovi-Azar and D. Sebastiani, J. Chem. Phys. 152, 064101 (2020)] was proposed to increase the eff …