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--- exercises:common:geo_opt [2022/09/08 15:36] – [Applications] jglan
+++ exercises:common:geo_opt [2024/02/22 12:00] (current) – [Exercies] fnunes
@@ Line 40: / Line 40: @@
-===== Exercies =====
+===== Exercises =====
 In this exercise, you will perform geometry optimization using DFT. See [[https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/GEO_OPT.html|GEO_OPT]]
@@ Line 108: / Line 108: @@
 </code>
+<code - H2O.xyz>
+Water
+O 5 5.00000 5.11779
+H 5 5.75545 4.52884
+H 5 4.24455 4.52884
+</code>
 You can also directly open an XYZ file in VMD to visualize it:
@@ Line 162: / Line 169: @@
 ===== Applications =====
+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 [[exercises:common:vib| Vibrational Analysis]] .
 {{ :science:doi_10_1021_acscatal_5b00396_pub.png?direct&800 | Design of Lewis Pair-Functionalized Metal