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2019年8月19日 · CI-NEB方法只需要很少的点，比如包含初、末态总共5个甚至3个点就能准确定位过渡态，是最有效率的寻找过渡态的方法之一。 注意: 在网上看到一些说法CI-NEB插点越多越好，这是错误的结论！ 由于能量最高的点可以自动爬坡，所以有的时候插一个点也可以精确的找到过渡态的位置，大多数时候插3到4个点已经完全能应付正常的过渡态计算需要。 （具体插入多少点合适需要用dist.pl脚本判断） 我们用VTST中CI-NEB做示范， (首先要确保编译VASP的时候安装 …

2023年6月17日 · 先用CINEB将力收敛标准为0.2跑完了迁移路径，然后利用nebresults.pl 和neb2dim.pl 进行DIMER方法进行高精度过渡态的寻找，参数按照vaspkit所给的提示设置了，但是一直没有 ...,计算化学公社

CineB emerges as a top choice, offering a vast library of films and series across multiple genres. Whether you're a fan of Hollywood blockbusters, K-dramas, anime, or classic cinema, CineB provides high-quality streaming with both English subtitles and dubbed options.

2017年4月15日 · Vasp做CINEB计算，实际做的是一条反应路径，能量最高点位过渡态。 对于计算CINEB有如下问题请教： 1.如何查看CINEB计算的走势。

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