qst2搜索过渡态出错

gangyecp

老师及各位前辈好，由于是高斯初学者，关于用qst2搜索过渡态时出现了错误，刚计算几秒钟就出错，输出文件的错误为l101.exe出错。我的反应物和产物是优化后的结构，检查了其原子也是一一对应的，但是不知道为什么直接提示这个错误下面是我输入文件中输入的反应物和产物的结构。还请老师及前辈给予指导，谢谢。
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h840473807

Gaussian里的qst2方法有BUG，常会莫名其妙报错，可以改用ts方法或qst3方法尝试。

gangyecp

h840473807 发表于 2018-6-3 21:28
Gaussian里的qst2方法有BUG，常会莫名其妙报错，可以改用ts方法或qst3方法尝试。

您好，请问如果用qst3方法，过渡态结构是先假设吗？

我本是个娃娃

gangyecp 发表于 2018-6-3 22:24
您好，请问如果用qst3方法，过渡态结构是先假设吗？

不要用qst2或者qst3，直接初猜TS的构型，然后搜索

sobereva

gangyecp 发表于 2018-6-3 22:24
您好，请问如果用qst3方法，过渡态结构是先假设吗？

是

QST2很烂，QST3更是没什么价值。初学者总是容易被一些言论误导，放着好用得多的opt=TS不用却用QST2/3

至于刚开始就报错是因为输入文件格式不对，或者关键词有问题所致。

gangyecp

我本是个娃娃 发表于 2018-6-3 22:53
不要用qst2或者qst3，直接初猜TS的构型，然后搜索

好的，谢谢

gangyecp

sobereva 发表于 2018-6-4 04:41
是

QST2很烂，QST3更是没什么价值。初学者总是容易被一些言论误导，放着好用得多的opt=TS不用却用QS ...

好的，谢谢老师