Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters
This study examines whether the use of more accurate embedding potentials improves the convergence of quantum mechanics/molecular mechanics (QM/MM) models with respect to the size of the QM region. In conjunction with density functional theory calculations using the ωB97X-D functional, various embed...
| Главные авторы: | , , |
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| Формат: | Статья |
| Язык: | English |
| Опубликовано: |
MDPI AG
2018-09-01
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| Серии: | Molecules |
| Предметы: | |
| Online-ссылка: | http://www.mdpi.com/1420-3049/23/10/2466 |