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

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.

本文介绍了一款便捷灵活的接口工具Empathes（Extensible Minimum PATH EStimator），可用于执行nudged弹性带法（Nudged Elastic Band）计算以确定过渡态。该代码设计为易于修改，可适配用户偏好的任意计算软件，甚至支持采用复合计算方法的程序。本文详细讨论了其与Gaussian和Siesta两款程序的接口实现：其中Gaussian仅用于测试用途，而Siesta可高效地配合当前常用于周期性体系计算的密度泛函理论软件完成过渡态搜索。