最下面是我的输入文件。我不确定我的ECP有没有被正确读入。
输出文件显示normtal termination,但是输出文件同时显示：
General basis read from cards: (5D, 7F)
Centers: 1 4 2 3 7 8 9 10 11 12
Centers: 13
cc-pvtz
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Pseudopotential Parameters
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Center Atomic Valence Angular Power
Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient
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1 6
No pseudopotential on this center.
2 1
No pseudopotential on this center.
3 1
No pseudopotential on this center.
4 6
No pseudopotential on this center.
5 50
No pseudopotential on this center.
6 50
No pseudopotential on this center.
7 1
No pseudopotential on this center.
8 1
No pseudopotential on this center.
9 1
No pseudopotential on this center.
10 1
No pseudopotential on this center.
11 1
No pseudopotential on this center.
12 1
No pseudopotential on this center.
13 1
No pseudopotential on this center.
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Warning: center 5 has no basis functions!
Warning: center 6 has no basis functions!
请问我的ECP读进去了吗？
作者Author: zjxitcc 时间: 2020-6-9 15:57
都Warning: center 5 has no basis functions!了，当然是输入文件格式不对了。应该直接上传输入文件，而非将内容贴于此处。因为只有输入文件才能真正看出你的格式或者空行数目是否正确。贴在这里连空行对不对都看不出来。作者Author: lqhenwunai 时间: 2020-6-9 16:04