混合基组问题
在高斯计算过程中出现了Found a floating point number as input.1 28 1.0 29 1.0 30 1.0 31 1.0 ?该怎么办呢，求助各位大佬！
%mem=100MW
%nprocshared=4
%chk=G:\g09w\help\20180918.chk
# opt=Cartesian freq b3lyp/gen pseudo=read
Pt -0.29610378 -0.45447173 0.11944875
C 1.62924392 -1.54566507 0.98813319
C 1.62926687 0.84361697 0.62859205
C 2.94054046 -1.47526321 1.45799137
H 1.11158609 -2.51491745 0.94544856
C 2.94130277 0.91407233 1.09764183
C 3.59694658 -0.24506725 1.51244737
H 3.45737777 -2.38908307 1.78526642
H 3.45835973 1.88376068 1.14043021
H 4.63087661 -0.18981338 1.88289583
C -3.28927227 -0.15567714 0.24404387
C -2.48900055 -1.03218406 -1.86053193
C -4.60089951 -0.22670412 -0.22479608
C -3.80089331 -1.10236886 -2.33002244
H -1.65674393 -1.34973725 -2.50523179
C -4.85681437 -0.69986238 -1.51236953
H -5.43341957 0.09038929 0.41991986
H -4.00225740 -1.47531159 -3.34483299
H -5.89106323 -0.75571894 -1.88183628
C 0.86279034 2.32322957 0.04734026
C -1.45460869 2.22148958 -0.62886179
C 0.86289528 3.70251602 -0.15951871
C -1.45438805 3.60104787 -0.83677703
C -0.29594505 4.34162575 -0.60206181
H 1.77613036 4.28643954 0.02576898
H -2.36784823 4.10444829 -1.18556456
H -0.29560582 5.42914535 -0.76514869
Cl -0.29610378 -2.70910277 0.45862259
N -2.23318545 -0.55874364 -0.57369046
N 0.97334295 -0.38613820 0.57369046
N -0.29610378 1.58260718 -0.18699779
1 28 1.0 29 1.0 30 1.0 31 1.0
2 4 1.5 5 1.0 30 1.0
3 6 1.5 30 1.0 20 1.0
4 7 1.5 8 1.0
5
6 7 1.5 9 1.0
7 10 1.0
8
9
10
11 13 1.5 29 1.0 21 1.0
12 14 1.5 15 1.0 29 1.0
13 16 1.5 17 1.0
14 16 1.5 18 1.0
15
16 19 1.0
17
18
19
20 22 1.5 31 1.0
21 23 1.5 31 1.0
22 24 1.5 25 1.0
23 24 1.5 26 1.0
24 27 1.0
25
26
27
28
29
30
31
1 32 1.0 33 1.0 34 1.0 35 1.0
2 4 1.5 5 1.0 34 1.0
3 6 1.5 7 1.0 25 1.0 34 1.0
4 8 1.5 9 1.0
5
6 8 1.5 10 1.0
7 22 1.0
8 11 1.0
9
10
11
12 14 1.5 15 1.0 33 1.0
13 16 1.5 17 1.0 33 1.0
14 18 1.5 19 1.0
15
16 18 1.5 20 1.0
17
18 21 1.0
19
20
21
22 24 1.5 25 1.0 35 1.0
23 26 1.5 27 1.0 35 1.0
24 28 1.5 29 1.0
25
26 28 1.5 30 1.0
27
28 31 1.0
29
30
31
32
33
34
35
1 32 1.0 33 1.0 34 1.0 35 1.0
2 4 1.5 5 1.0 34 1.5
3 6 1.5 7 1.0 34 1.5
4 8 1.5 9 1.0
5
6 8 1.5 10 1.0
7
8 11 1.0
9
10
11
12 14 1.5 15 1.0 33 1.5
13 16 1.5 17 1.0 33 1.5
14 18 1.5 19 1.0
15
16 18 1.5 20 1.0
17
18 21 1.0
19
20
21
22 24 1.5 25 1.0 35 1.5
23 26 1.5 27 1.0 35 1.5
24 28 1.5 29 1.0
25
26 28 1.5 30 1.0
27
28 31 1.0
29
30
31
32
33
34
35
C N H Cl 0
6-31G
****
Pt 0
LANL2DZ
****
Pt 0
LANL2DZ 电荷和自选多重度没了
这个input格式有几个问题
1.如 楼上所说 没有spin 和 multiplicity
2. 在基组和分子的坐标之间那些 是gaussview自动生成的 connectivity信息既然你的命令里不包含跟这相关的关键词那就都删掉。（这个是你提到的错误信息的原因。）
3. 缺少title行
改成如下就能运行了
%mem=100MW
%nprocshared=4
%chk=G:\g09w\help\20180918.chk
# opt=Cartesian freq b3lyp/gen pseudo=read
title
0 2
Pt -0.29610378 -0.45447173 0.11944875
C 1.62924392 -1.54566507 0.98813319
C 1.62926687 0.84361697 0.62859205
C 2.94054046 -1.47526321 1.45799137
H 1.11158609 -2.51491745 0.94544856
C 2.94130277 0.91407233 1.09764183
C 3.59694658 -0.24506725 1.51244737
H 3.45737777 -2.38908307 1.78526642
H 3.45835973 1.88376068 1.14043021
H 4.63087661 -0.18981338 1.88289583
C -3.28927227 -0.15567714 0.24404387
C -2.48900055 -1.03218406 -1.86053193
C -4.60089951 -0.22670412 -0.22479608
C -3.80089331 -1.10236886 -2.33002244
H -1.65674393 -1.34973725 -2.50523179
C -4.85681437 -0.69986238 -1.51236953
H -5.43341957 0.09038929 0.41991986
H -4.00225740 -1.47531159 -3.34483299
H -5.89106323 -0.75571894 -1.88183628
C 0.86279034 2.32322957 0.04734026
C -1.45460869 2.22148958 -0.62886179
C 0.86289528 3.70251602 -0.15951871
C -1.45438805 3.60104787 -0.83677703
C -0.29594505 4.34162575 -0.60206181
H 1.77613036 4.28643954 0.02576898
H -2.36784823 4.10444829 -1.18556456
H -0.29560582 5.42914535 -0.76514869
Cl -0.29610378 -2.70910277 0.45862259
N -2.23318545 -0.55874364 -0.57369046
N 0.97334295 -0.38613820 0.57369046
N -0.29610378 1.58260718 -0.18699779
C N H Cl 0
6-31G
****
Pt 0
LANL2DZ
****
Pt 0
LANL2DZ 果然可以了，太感谢亲了
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