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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » Gaussian » 关于势能面扫描！！
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exabyss916

新虫 (小有名气)
They are the same if you "grep" the results correctly.
I think you should read your results from the tail of the file.
It should also give you the post-HF energy if you have calculated it.


If you don't want HF energy you should search other key words instead of "SCF Done".
For example, MP2 calculations would be:
grep -B n "Optimized" | grep "EUMP"


to write to a file:
grep -B n "Optimized" | grep "EUMP"  > filename

You can use "man grep" to check how the command works.
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11楼2011-05-24 20:36:48
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suosuosky

铁杆木虫 (著名写手)
引用回帖:
Originally posted by exabyss916 at 2011-05-24 20:36:48:
They are the same if you "grep" the results correctly.
I think you should read your results from the tail of the file.
It should also give you the post-HF energy if you have calculated ...

谢谢你这么详细的解答。

对于grep我还不是很熟悉，不太会怎么用⊙﹏⊙b，是类似于脚本的用处吗，可以直接读出之后将结果打印到某一个txt文件中吗==
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follow_my_dream
12楼2011-05-24 20:57:35
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