exercises:common:geo_opt
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exercises:common:geo_opt [2022/11/14 13:25] – 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> | <code - H2O.xyz> | ||
3 | 3 | ||
- | Water molecule | + | Water |
- | O 0.00000 | + | O 5 5.00000 |
- | H | + | H 5 5.75545 |
- | H 0.00000 | + | H 5 4.24455 4.52884 |
</ | </ | ||
exercises/common/geo_opt.1668432322.txt.gz · Last modified: 2022/11/14 13:25 by jglan