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发布时间: 2024-11-19 20:49
正文摘要:在过渡态搜索时，找到了过渡态，但是跑IRC时发现有多个弧度，请问一下这样的过渡态是否正确？或者是IRC搜索出现了什么问题？为了查看过渡态的趋势，先用半经验方法PM6试出来的过渡态，IRC也是半经验跑出来的。是否与 ... |
sobereva 发表于 2024-11-20 05:38 十分感谢sob老师，我多尝试一下~  |
sai77 发表于 2024-11-19 21:43 好嘞 十分感谢老师 |
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中途拐弯并没有什么必然问题，通常暗示反应过程有多个stage，可以从电子结构重排/成键方式改变的角度讨论原因。但图中央过渡态位置的曲线显得很尖，如果放大了看就是个尖峰，那倒是有问题。 PM6的精度有限，不代表DFT得到的IRC曲线也能类似。如果怀疑结果，应当用DFT跑 |
| 你只是作为学习的话 半经验没关系，整体趋势是对的，但是可能方法精度不高吧 |
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《在Gaussian中计算IRC的方法和常见问题》 http://sobereva.com/400 里面有类似的例子 |
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