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标题: qst2搜索过渡态出错 [打印本页]

作者
Author: gangyecp 时间: 2018-6-3 20:33
标题: qst2搜索过渡态出错
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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作者
Author: h840473807 时间: 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。

作者
Author: gangyecp 时间: 2018-6-3 22:24

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？

作者
Author: 我本是个娃娃 时间: 2018-6-3 22:53

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

作者
Author: sobereva 时间: 2018-6-4 04:41

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。

作者
Author: gangyecp 时间: 2018-6-4 08:35

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

作者
Author: gangyecp 时间: 2018-6-4 08:35

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

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