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exercises:common:neb

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exercises:common:neb [2022/09/08 21:14] – [Nudged elastic band] jglanexercises:common:neb [2022/09/08 21:16] (current) – [Nudged elastic band] jglan
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 ====== Nudged elastic band====== ====== 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/]]  
 + 
 +Manual see:  
 + 
 +[[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;
  
-Please cite: [[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 [[https://aip.scitation.org/doi/10.1063/1.1329672 | J. Chem. Phys. 113, 9901 (2000)]] for CI-NEB
 ===== Introduction ===== ===== Introduction =====
exercises/common/neb.1662671676.txt.gz · Last modified: by jglan