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xuelinglei

新虫 (初入文坛)

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帖子: 32
在线: 27.4小时
虫号: 1095909
注册: 2010-09-11

[交流] 【求助】aug-cc-pvdz-pp 基組与赝势的输入路径已有2人参与

请问高手aug-cc-pvdz-pp基組和赝势的输入路径怎么写？多谢了！
我的输入如下，总提示基組输入有问题，不知道具体格式怎么写？请高手指点！
%chk=1.chk
%mem=500MB
%nproc=4
# opt freq b3lyp/gencep

aug-cc-pvdz for O and H, aug-cc-pvdz-pp for pb

2 1
分子说明
空格
O 0
O S
  11720.0000000             0.0007100          -0.0001600
1759.0000000             0.0054700          -0.0012630
400.8000000             0.0278370          -0.0062670
113.7000000             0.1048000          -0.0257160
   37.0300000             0.2830620          -0.0709240
   13.2700000             0.4487190          -0.1654110
   5.0250000             0.2709520          -0.1169550
   1.0130000             0.0154580             0.5573680
O S
   0.3023000             1.0000000
O S
   0.0789600             1.0000000
O P
   17.7000000             0.0430180
   3.8540000             0.2289130
   1.0460000             0.5087280
O P
   0.2753000             1.0000000
O P
   0.0685600             1.0000000
O D
   1.1850000             1.0000000
O D
   0.3320000             1.0000000
END
H 0
H S
   13.0100000             0.0196850
   1.9620000             0.1379770
   0.4446000             0.4781480
H S
   0.1220000             1.0000000
H S
   0.0297400             1.0000000
H P
   0.7270000             1.0000000
H P
   0.1410000             1.0000000
END
Pb S
   37.4583000             0.0248240             0.0067850
   23.3170000          -0.1810620          -0.0601870
   14.5759000             0.5007060             0.1889710
   6.4337600          -0.9797370          -0.4248380
   1.6671900             0.9666300             0.6220350
   0.8077320             0.4364870             0.3160880
Pb S
   0.2270840             1.0000000
Pb S
   0.0842520             1.0000000
Pb P
   10.6186000             0.1701740          -0.0479540
   7.1878100          -0.4241790             0.1245560
   1.8943900             0.6934430          -0.2597760
   0.8167090             0.4737730          -0.1414800
   0.2036880             0.0290470             0.5317690
Pb P
   0.0649730             1.0000000
Pb D
   13.7266000             0.0107870
   6.9898300          -0.0666500
   2.1735200             0.3342590
   1.0281200             0.4826840
   0.4558570             0.3004140
Pb D
   0.1822000             1.0000000
END

ECP
Pb nelec 60
Pb ul
2    1.0000000             0.0000000
Pb S
2    12.2963030          281.2854990
2    8.6326340          62.5202170
Pb P
2    10.2417900          72.2768970
2    8.9241760          144.5910830
2    6.5813420             4.7586930
2    6.2554030             9.9406210
Pb D
2    7.7543360          35.8485070
2    7.7202810          53.7243420
2    4.9702640          10.1152560
2    4.5637890          14.8337310
Pb F
2    3.8875120          12.2098920
2    3.8119630          16.1902910
Pb G
2    5.6915770          -9.0966650
2    5.7155670          -11.5319960
END

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