高斯混合基组写法求助
求问高斯混合基组的写法,请问一下哪里出错了?
%chk=Sn.chk
%mem=2GB
# b3lyp/6-31g opt freq Extrabasis
Title Card Required
0 1
Sn -1.09146359 0.42972303 0.39036706
O -0.27575741 0.99617187 -1.41444848
H -0.48125170 1.91863923 -1.58304875
O -0.65050708 -1.54973819 0.75215516
O -3.13554801 0.67758975 0.32806975
O -0.30404186 1.59486869 1.89569182
Si 1.51181954 1.37467640 1.95103360
H 2.07371757 2.20611530 3.02522166
H 1.82648268 -0.03785175 2.20920278
Si -1.37513927 -2.05294275 2.35546217
H -2.83378204 -1.87606698 2.31100729
H -1.06047613 -3.46547090 2.61363134
H -0.81324124 -1.22150385 3.42965022
Si -3.86018021 0.17438520 1.93137676
H -3.29828218 1.00582409 3.00556482
H -5.31882298 0.35126097 1.88692188
H -3.54551706 -1.23814295 2.18954594
O 2.23645173 1.87788095 0.34772659
H 3.18903477 1.76237025 0.37675835
1 2 1.0 4 1.0 5 1.0 6 1.0
2 3 1.0
3
4 10 1.0
5 14 1.0
6 7 1.0
7 8 1.0 9 1.0 18 1.0
8
9
10 11 1.0 12 1.0 13 1.0
11
12
13
14 15 1.0 16 1.0 17 1.0
15
16
17
18 19 1.0
19
Sn 0
Lanl2dz 返回小木虫查看更多
自定义基组部分 在最后一行Lanl2dz下面加入 四个星号和文件结尾的空行就可以了
还有些其他问题 分子结构和基组间的那些connectivity信息得删掉
然后既然用lanl2dz基组 那么赝势部分不应该省略了
最后的输入文件大致可以如下写法
%chk=sn.chk
%mem=12GB
# b3lyp/6-31g opt freq pseudo=read extrabasis
Title Card Required
0 1
Sn -1.09146359 0.42972303 0.39036706
O -0.27575741 0.99617187 -1.41444848
H -0.48125170 1.91863923 -1.58304875
O -0.65050708 -1.54973819 0.75215516
O -3.13554801 0.67758975 0.32806975
O -0.30404186 1.59486869 1.89569182
Si 1.51181954 1.37467640 1.95103360
H 2.07371757 2.20611530 3.02522166
H 1.82648268 -0.03785175 2.20920278
Si -1.37513927 -2.05294275 2.35546217
H -2.83378204 -1.87606698 2.31100729
H -1.06047613 -3.46547090 2.61363134
H -0.81324124 -1.22150385 3.42965022
Si -3.86018021 0.17438520 1.93137676
H -3.29828218 1.00582409 3.00556482
H -5.31882298 0.35126097 1.88692188
H -3.54551706 -1.23814295 2.18954594
O 2.23645173 1.87788095 0.34772659
H 3.18903477 1.76237025 0.37675835
Sn 0
Lanl2dz
****
Sn 0
Lanl2dz,
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谢~