标题: gaussian报错The name of the center is too long解决办法 [打印本页] 作者Author: jeamore 时间: 2022-12-3 19:23 标题: gaussian报错The name of the center is too long解决办法 遇到一个罕见的报错，在网上没有找到解决办法，现在已经解决了，在此记录一下供遇到相同问题的社友参考，报错内容如下：
Symbolic Z-matrix:
Charge = -2 Multiplicity = 1
N743 3.94832 9.19387 17.08436
C744 3.6378 8.17034 16.06667
C745 4.42789 8.35071 14.762
O746 4.8508 7.35884 14.17845
C747 2.13573 8.00188 15.70941
C748 1.15356 7.54113 16.78625
O749 1.55075 7.24861 17.93442
O750 -0.05326 7.47445 16.46554
The name of the center is too long.
N1050 -0.196977 5.834310 2.484449
?
Error termination via Lnk1e in /home/gaussian/g16/l101.exe at Sat Dec 3 18:40:45 2022.
这个结构是从蛋白上挖出来的，提交gaussian运算的时候总是报The name of the center is too long的错误，后面测试发现是原子序号太大了，原子名称超过4位gaussian就无法处理，把输入文件里的原子序号去掉再提交就正常了
-2 1
N743 3.948321 9.193873 17.084360
C744 3.637799 8.170339 16.066674
C745 4.427888 8.350714 14.761997
O746 4.850799 7.358837 14.178455
C747 2.135726 8.001875 15.709415
C748 1.153558 7.541134 16.786250
O749 1.550747 7.248606 17.934421
O750 -0.053256 7.474452 16.465544
N1050 -0.196977 5.834310 2.484449
C1051 -1.537018 6.334716 2.178737
C1052 -2.155946 7.360825 3.152555
O1053 -3.040068 8.106382 2.724450
C1054 -2.490314 5.124181 1.996236
……
改为
-2 1
N 3.948321 9.193873 17.084360
C 3.637799 8.170339 16.066674
C 4.427888 8.350714 14.761997
O 4.850799 7.358837 14.178455
C 2.135726 8.001875 15.709415
C 1.153558 7.541134 16.786250
O 1.550747 7.248606 17.934421
O -0.053256 7.474452 16.465544
N -0.196977 5.834310 2.484449
C -1.537018 6.334716 2.178737
C -2.155946 7.360825 3.152555
O -3.040068 8.106382 2.724450
C -2.490314 5.124181 1.996236
……