博文
Gaussian 输入不当导致产生Bq原子
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Title那一行下面空了2行，结果文件里面就会在（0.0,0.0,0.0)处多出一个Bq原子来,并造成体系对称性变为C1。
例子：输入文件如下：
# b3lyp/6-31G
Title Card Required
(空行)
(空行)
0 1
O 0.0 0.0 0.0
H 0.0 0.5 1.0
H 0.0 0.5 -1.0
Title Card Required
(空行)
(空行)
0 1
O 0.0 0.0 0.0
H 0.0 0.5 1.0
H 0.0 0.5 -1.0
输出文件会有类似的几行：
Symmetry turned off:
Cannot cope with ghost atoms or with translation vectors.
Stoichiometry H2O
Framework group C1[X(H2O)]
NUMDOF-- NAT= 3 NAtoms= 4
Cannot cope with ghost atoms or with translation vectors.
Stoichiometry H2O
Framework group C1[X(H2O)]
NUMDOF-- NAT= 3 NAtoms= 4
https://blog.sciencenet.cn/blog-482864-665254.html
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