exercises:common:geo_opt
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| exercises:common:geo_opt [2022/09/08 21:04] – jglan | exercises:common:geo_opt [2024/02/22 12:00] (current) – [Exercies] fnunes | ||
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| - | ===== Exercies | + | ===== Exercises |
| In this exercise, you will perform geometry optimization using DFT. See [[https:// | In this exercise, you will perform geometry optimization using DFT. See [[https:// | ||
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| </ | </ | ||
| + | <code - H2O.xyz> | ||
| + | 3 | ||
| + | Water | ||
| + | O 5 5.00000 5.11779 | ||
| + | H 5 5.75545 4.52884 | ||
| + | H 5 4.24455 4.52884 | ||
| + | </ | ||
| You can also directly open an XYZ file in VMD to visualize it: | You can also directly open an XYZ file in VMD to visualize it: | ||
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| Geometry optimization has been widely used in surface science and computational catalysis. Based on electronic structure theory or force fields, the structures are optimized under 0 K to calculate the potential energy. To obtain the Gibbs free energy, one can use | Geometry optimization has been widely used in surface science and computational catalysis. Based on electronic structure theory or force fields, the structures are optimized under 0 K to calculate the potential energy. To obtain the Gibbs free energy, one can use | ||
| - | $G = E_{DFT} + ZPE - TS$, where the latter two terms can be estimated by the vibrational analysis. | + | $G = E_{DFT} + ZPE - TS$, where the latter two terms can be estimated by the [[exercises: |
| {{ : | {{ : | ||
exercises/common/geo_opt.1662671043.txt.gz · Last modified: 2022/09/08 21:04 by jglan