Empathes: A general code for nudged elastic band transition states search

Published: 19 November 2021| Version 1 | DOI: 10.17632/v525mwf3cc.1
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Description

An easy and flexible interface, Empathes (Extensible Minimum PATH EStimator), that allows to perform Nudged Elastic Band calculation for the determination of transition states is presented. The code is designed to be easily modified, in order to be associated with the user's preferred calculation software, even with those which implement composite approaches. In particular, the interfaces to Gaussian and Siesta programs are discussed in details, being the former only used for testing purpose, while the latter can be productively employed for transition states search with that commonly used density functional theory software for periodic calculations.

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Physical Chemistry, Computational Physics, Chemical Reaction

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