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裔粒灰尘

新虫 (正式写手)

应助: 0 (幼儿园)
金币: 1194.1
散金: 60
红花: 1
帖子: 560
在线: 12.3小时
虫号: 8846608
注册: 2018-05-24
专业: 光学

[求助] 表面增强拉曼光谱理论计算

用银溶胶做了个sers，现在要对银原子加赝式基组，本人不是学计算的第一次用高斯，不太会加赝式基组，试了一下，大家帮看看对吗

%chk=D:GAO SI MO NIfuchongqingfuchongqing.chk# opt freq=raman b3lyp/genecp maxdisk=28GB geom=connectivityTitle Card Required0 1 C -0.12925337 1.19923058 -0.00045000 C 1.26590663 1.19923058 -0.00045000 C 1.96344463 2.40698158 -0.00045000 C 1.26579063 3.61549058 -0.00164900 C -0.12903437 3.61541258 -0.00212800 C -0.82663537 2.40720658 -0.00113200 H -0.67901237 0.24691358 0.00000000 H -0.67915637 4.56769358 -0.00308100 C -2.36663532 2.40746287 -0.00138409 F -2.81655855 3.50328738 0.64610160 F -2.81642442 2.42046544 -1.27418443 F -2.81692240 1.29886040 0.62370960 Cl 2.14636672 5.13936254 -0.00174343 Cl 2.14539503 -%chk=D:GAO SI MO NIfuchongqingfuchongqing.chk# opt freq=raman b3lyp/genecp maxdisk=28GB geom=connectivityTitle Card Required0 1 C -0.12925337 1.19923058 -0.00045000 C 1.26590663 1.19923058 -0.00045000 C 1.96344463 2.40698158 -0.00045000 C 1.26579063 3.61549058 -0.00164900 C -0.12903437 3.61541258 -0.00212800 C -0.82663537 2.40720658 -0.00113200 H -0.67901237 0.24691358 0.00000000 H -0.67915637 4.56769358 -0.00308100 C -2.36663532 2.40746287 -0.00138409 F -2.81655855 3.50328738 0.64610160 F -2.81642442 2.42046544 -1.27418443 F -2.81692240 1.29886040 0.62370960 Cl 2.14636672 5.13936254 -0.00174343 Cl 2.14539503 -0.32526794 0.00165466 N 3.43344439 2.40708852 0.00039750 C 4.24292186 2.40761380 1.13258439 C 5.58237422 2.40718331 0.71934081 C 5.58341024 2.40637696 -0.71553000 N 4.24445125 2.40623793 -1.13070175 N 3.66968727 2.40859147 2.48620958 H 3.97365036 1.59236349 2.97751228 H 3.97392432 3.22535659 2.97644886 S 7.01483872 2.40760592 1.77596055 O 8.36398121 2.40707423 1.19326130 C 6.81250859 2.40867620 3.54442355 F 8.02590047 2.40883334 4.13618374 F 6.12925933 3.51127388 3.91852088 F 6.12891346 1.30673311 3.91981550 C 6.82404651 2.40564517 -1.62790115 N 7.74775660 2.40510032 -2.30720294
C N O F Cl S H 0
6-311++g(d,p)
******
Ag 0
LanL2DZ
******
1 2 1.5 6 1.5 7 1.0 2 3 1.5 14 1.0 3 4 1.5 15 1.0 4 5 1.5 13 1.0 5 6 1.5 8 1.0 6 9 1.0 7 8 9 10 1.0 11 1.0 12 1.0 10 11 12 13 14 15 16 1.0 19 1.0 16 17 2.0 20 1.0 17 18 1.0 23 1.0 18 19 2.0 29 1.0 19 20 21 1.0 22 1.0 21 22 23 24 2.0 25 1.0 24 25 26 1.0 27 1.0 28 1.0 26 27 28 29 30 3.0 30

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