[DFTB-Plus-User] Question on NEB / DFTB+

Cedric Crespos cedric.crespos at u-bordeaux.fr
Sat Oct 25 09:51:52 CEST 2025


Dear DFTB+ users, 
I'd like to perform NEB calculations with DFTB+ as a calculator and would like to know if some of you already such calculation and would like to help me by sending me a ASE example code. 
For instance I need to calculate a reaction path for a simple atomic adsorption. 
Many thanks for your help. 
Best 
Cedric 

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Dr CEDRIC CRESPOS 
cedric.crespos at u-bordeaux.fr 
Phone: +33 (0)5 40 00 63 10 

Institut des Sciences Moléculaires / Groupe de Chimie Theorique 
CNRS UMR 5255 / Universite de Bordeaux 
351 Cours de la Liberation, F-33405 TALENCE CEDEX - FRANCE 
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Responsable MASTER CHIMIE / UNIVERSITE DE BORDEAUX 
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