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两个文件一个用ma-方式添加弥散函数还有一个用BSE上的aug-cc-PVQZ
ma-QZVPP.txt的计算结果是686bohr3,aug-cc-PVQZ的计算结果为1084bohr3%chk=cs2I2z+100.chk
%mem=16GB
%nprocshared=32
#P B3LYP/genecp nosymm field=z+100 polar EmpiricalDispersion=GD3BJ
b3lyp/def2TZVPP opted Title Card Required augccpvqzpp
0 1
I -0.00000000 0.00000000 1.34684860
I 0.00000000 0.00000000 -1.34684860
@/home/ma/ma-QZVPP.txt
%chk=cs2I2z+100.chk
%mem=16GB
%nprocshared=32
#P B3LYP/gen nosymm field=z+100 polar EmpiricalDispersion=GD3BJ
b3lyp/def2TZVPP opted Title Card Required augccpvqzpp
0 1
I -0.00000000 0.00000000 1.34684860
I 0.00000000 0.00000000 -1.34684860
用的是
I 0
S 14 1.00
1.690000D+04 4.000000D-05
2.541390D+03 2.940000D-04
5.744130D+02 1.214000D-03
1.509450D+02 2.596000D-03
2.916310D+01 -5.362300D-02
1.821960D+01 3.439170D-01
1.133650D+01 -3.674270D-01
6.924080D+00 -5.389040D-01
2.509810D+00 7.095670D-01
1.351130D+00 6.280610D-01
6.163790D-01 9.184200D-02
3.834550D-01 -1.224300D-02
1.800560D-01 2.875000D-03
8.232700D-02 -2.890000D-04
S 1 1.00
6.163790D-01 1.000000D+00
S 1 1.00
3.834550D-01 1.000000D+00
S 1 1.00
1.800560D-01 1.000000D+00
S 14 1.00
1.690000D+04 1.900000D-05
2.541390D+03 1.420000D-04
5.744130D+02 5.920000D-04
1.509450D+02 1.243000D-03
2.916310D+01 -2.272100D-02
1.821960D+01 1.577080D-01
1.133650D+01 -2.000920D-01
6.924080D+00 -2.161520D-01
2.509810D+00 4.134390D-01
1.351130D+00 5.345850D-01
6.163790D-01 9.235200D-02
3.834550D-01 -5.884630D-01
1.800560D-01 -6.192810D-01
8.232700D-02 -1.513990D-01
S 1 1.00
8.232700D-02 1.000000D+00
S 1 1.00
3.310000D-02 1.0000000
P 11 1.00
6.491590D+02 9.500000D-05
1.480870D+02 6.290000D-04
2.010180D+01 4.532400D-02
1.044660D+01 -2.302310D-01
6.358830D+00 -4.960000D-03
3.048460D+00 5.139270D-01
1.559500D+00 5.060930D-01
7.689110D-01 1.316590D-01
3.548140D-01 6.125000D-03
1.547660D-01 1.746000D-03
6.469900D-02 9.200000D-05
P 1 1.00
7.689110D-01 1.000000D+00
P 1 1.00
3.548140D-01 1.000000D+00
P 11 1.00
6.491590D+02 -3.200000D-05
1.480870D+02 -2.530000D-04
2.010180D+01 -1.609800D-02
1.044660D+01 8.991000D-02
6.358830D+00 -1.565500D-02
3.048460D+00 -2.077830D-01
1.559500D+00 -2.480810D-01
7.689110D-01 4.033400D-02
3.548140D-01 4.515730D-01
1.547660D-01 5.031310D-01
6.469900D-02 1.755330D-01
P 1 1.00
1.547660D-01 1.000000D+00
P 1 1.00
6.469900D-02 1.000000D+00
P 1 1.00
2.570000D-02 1.0000000
D 12 1.00
5.854450D+02 2.500000D-05
1.774680D+02 2.310000D-04
6.921930D+01 1.173000D-03
2.863920D+01 5.584000D-03
1.271530D+01 -2.383000D-02
5.479270D+00 1.168140D-01
3.354930D+00 2.727310D-01
1.984230D+00 3.401740D-01
1.152540D+00 2.686990D-01
6.510170D-01 1.298090D-01
3.474450D-01 3.304400D-02
1.547000D-01 3.067000D-03
D 1 1.00
6.510170D-01 1.000000D+00
D 1 1.00
3.474450D-01 1.000000D+00
D 1 1.00
1.547000D-01 1.000000D+00
D 1 1.00
6.400000D-02 1.0000000
F 1 1.00
5.865000D-01 1.000000D+00
F 1 1.00
2.494000D-01 1.000000D+00
F 1 1.00
1.270000D-01 1.0000000
G 1 1.00
4.730000D-01 1.000000D+00
G 1 1.00
2.338000D-01 1.0000000
****
I 0
I-ECP 4 28
g potential
1
2 1.00000000 0.00000000
s-g potential
3
2 40.03337600 49.98964900
2 17.30057600 281.00655600
2 8.85172000 61.41673900
p-g potential
4
2 15.72014100 67.41623900
2 15.20822200 134.80769600
2 8.29418600 14.56654800
2 7.75394900 28.96842200
d-g potential
4
2 13.81775100 35.53875600
2 13.58780500 53.33975900
2 6.94763000 9.71646600
2 6.96009900 14.97750000
f-g potential
4
2 18.52295000 -20.17661800
2 18.25103500 -26.08807700
2 7.55790100 -0.22043400
2 7.59740400 -0.22164600
****
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发表于 Post on 2024-7-25 17:08:24
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