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xiaowandouer

木虫 (正式写手)

应助: 12 (小学生)
金币: 2019.8
帖子: 945
在线: 246.5小时
虫号: 446338

[交流] 【求助】算AIM时有如此信息严重么？Significant integration error for the following

AIM的sum文件里常常会见到这样的信息：Significant integration error for the following atom

查了下aimall软件的网站，针对这一信息，上面是这么说的：

Ideally, calculated atomic L(A) values should be zero and the sum of any calculated atomic property over all atoms in a molecule should of course equal the known molecular value.  In practice, there will always be some numerical integration errors, usually related to the complexity of atomic surfaces.

A "Warning!  Significant ... integration error ..." message will be written to the sum file if any of the following occurs:

The magnitude of atom A's calculated L(A) value is > 0.01 au.
The magnitude of the sum of all calculated L(A) values is > 0.01 au.
The magnitude of the difference between the actual molecular charge and the sum of all calculated atomic charges q(A) is > 0.01 au.
A "Note.  Potentially significant ... integration error ..." message will be written to the sum file if any of the following occurs:

The magnitude of atom A's calculated L(A) value is > 0.002 au and < 0.01 au.
The magnitude of the sum of all calculated L(A) values is > 0.002 au and < 0.01 au.
The magnitude of the difference between the actual molecular charge and the sum of all calculated atomic charges q(A) is > 0.002 au and < 0.01 au.
The threshold values of 0.01 au for "Significant" and 0.002 au for "Potentially significant" integration errors are reasonable, but may be too conservative or not conservative enough depending on one's purposes.

Note that it is possible (but not likely) that a calculated atomic L(A) value can be fortuituously small in magnitude due to a cancellation of errors.

Users are always advised to monitor themselves the sums of calculated atomic properties as well as the individual calculated L(A) values, and be prepared to recalculate "problem atoms" using higher quadrature and / or a different atomic integration algorithm.  The README file gives a few examples of recalculating "problem atoms".

大概就是L（A）的值出了问题，因为本虫子还没有弄懂AIM理论，所以不知道这个值出了问题后，对其他性质，如电子密度，电子密度的拉普拉斯量等是否有很大的影响，请高手指点一二，有币币表谢意！

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