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Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation
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 T [Formula: see text] state with additional optimized effective potentials instead of...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8226891/ https://www.ncbi.nlm.nih.gov/pubmed/34200610 http://dx.doi.org/10.3390/mi12060679 |