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--- exercises:common:neb [2022/09/08 21:14] – [Nudged elastic band] jglan
+++ exercises:common:neb [2022/09/08 21:16] (current) – [Nudged elastic band] jglan
@@ Line 1: / Line 1: @@
 ====== Nudged elastic band======
-Regtest see: [[https://github.com/cp2k/cp2k/tree/master/tests/NEB|cp2k/tests/NEB/]]
+Regtest see:
-Manual see: [[https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/BAND.html | %MOTION%BAND]]
+[[https://github.com/cp2k/cp2k/tree/master/tests/NEB|cp2k/tests/NEB/]]
-Please cite: [[https://aip.scitation.org/doi/10.1063/1.1323224 | J. Chem. Phys. 113, 9978 (2000)]] for IT-NEB
+Manual see:
-             [[https://aip.scitation.org/doi/10.1063/1.1329672 | J. Chem. Phys. 113, 9901 (2000)]] for CI-NEB
+[[https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/BAND.html | %MOTION%BAND]]
+Reference:
+[[https://aip.scitation.org/doi/10.1063/1.1323224 | J. Chem. Phys. 113, 9978 (2000)]] for IT-NEB;
+[[https://aip.scitation.org/doi/10.1063/1.1329672 | J. Chem. Phys. 113, 9901 (2000)]] for CI-NEB
 ===== Introduction =====
 Consider a potential energy surface (PES) as below, the goal is to find the saddle point, transition structure between reactant and prodcut. The commonly-used algorithms include [[https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/BAND.html|NEB]],[[https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/GEO_OPT/TRANSITION_STATE.html|DIMER]] etc