qst2过渡态搜索时出现“Old curvilinear step not converged"是什么原因？

fuhua · 发表于 Post on 2024-10-19 09:10:56

本帖最后由 fuhua 于 2024-10-19 09:14 编辑

各位老师好，在用Gaussian做过渡态搜索时，用qst2方法出现（用ts方法实在是搜不出来了，所以换用qst2尝试）：

请问一下是什么原因导致的？输入文件如下：
%nprocshared=32
%mem=20GB
%chk=\THL8\home\gengzf\ts2\ts2.chk
# opt=(calcfc,qst2,noeigen) freq ub3lyp/genecp nosymm em=gd3bj

product2

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Title Card Required

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C H O 0
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Ti 0
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Ti 0
LANL2DZ

sobereva · 发表于 Post on 2024-10-20 14:45:47

两帧结构差异那么大，明显不可能是基元过程，QST2根本没法用于这种情况
不要把QST2想得那么美，仔细看此文
简谈Gaussian里找过渡态的关键词opt=TS和QST2、3
http://sobereva.com/460（http://bbs.keinsci.com/thread-12093-1-1.html）

仅仅提供这么两个结构，ORCA调用xtb做NEB，以及xtb结合特殊脚本做DE-GSM倒是可以碰碰运气，对于点数足够多的情况，可能能给你找出一系列中间体和过渡态，最终把整个反应过程摸出来。这方面在北京科音高级量子化学培训班（http://www.keinsci.com/workshop/KAQC_content.html）里做了详细讲解并给了很具体例子。

fuhua · 发表于 Post on 2024-10-22 09:04:25

sobereva 发表于 2024-10-20 14:45
两帧结构差异那么大，明显不可能是基元过程，QST2根本没法用于这种情况
不要把QST2想得那么美，仔细看此文 ...

好嘞好嘞我去学习一下！感谢sob老师

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[新手求助] qst2过渡态搜索时出现“Old curvilinear step not converged"是什么原因？