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mengfc

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应助: 20 (小学生)
金币: 1301.2
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帖子: 927
在线: 524.4小时
虫号: 818484
注册: 2009-07-30
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] 求文献中一段话的意思

请教各位，文献中有这么一段话描述SDD基组的。For uranium, the Stuttgart energy-adjusted, small-core RECP (SDD)27 included with G03 was combined with the associated SDD basis set, also included in G03.（Note that the most diffuse primitive for each shell, each with an exponent of 0.005, was removed in order to obtain proper convergence of the electronic density.）

请问括号中是什么意思？

U原子赝势如下。
U    0
S 7 1.00
1534.9336000             0.0009200
227.7483800             0.0036820
   30.6968310          -0.1502310
   18.1706260             0.9039950
   10.8135370          -1.4859220
   2.7332980             1.1244040
   1.4314980             0.3510760
S 7 1.00
1534.9336000          -0.0006950
227.7483800          -0.0022930
   30.6968310             0.0724440
   18.1706260          -0.4905590
   10.8135370             0.8898400
   2.7332980          -1.1157580
   1.4314980          -0.3336500
S 7 1.00
1534.9336000             0.0002230
227.7483800             0.0007220
   30.6968310          -0.0217020
   18.1706260             0.1497960
   10.8135370          -0.2761100
   2.7332980             0.3765790
   1.4314980             0.1244080
S 1 1.00
   0.6152980             1.0000000
S 1 1.00
   0.2866390             1.0000000
S 1 1.00
   0.0711700             1.0000000
S 1 1.00
   0.0305390             1.0000000
S 1 1.00
   0.0050000             1.0000000
P 6 1.00
553.3452500          -0.0016100
109.2550100          -0.0110870
   23.4760300          -0.0466190
   6.7944720             0.6441530
   5.4323190          -0.5204550
   2.7021690          -0.6311540
P 6 1.00
553.3452500          -0.0010750
109.2550100          -0.0080420
   23.4760300          -0.0279690
   6.7944720             0.4690490
   5.4323190          -0.4926390
   2.7021690          -0.3757660
P 1 1.00
   1.4938570             1.0000000
P 1 1.00
   0.7928170             1.0000000
P 1 1.00
   0.3515420             1.0000000
P 1 1.00
   0.1439620             1.0000000
P 1 1.00
   0.0050000             1.0000000
D 6 1.00
   81.2028580          -0.0016200
   18.3255750          -0.0251810
   10.4546990             0.0896320
   3.6663120          -0.4094290
   1.9233490          -0.4822600
   0.9896380          -0.2109030
D 6 1.00
   81.2028580          -0.0006390
   18.3255750          -0.0070210
   10.4546990             0.0266420
   3.6663120          -0.1571320
   1.9233490          -0.1575720
   0.9896380          -0.0011000
D 1 1.00
   0.4953460             1.0000000
D 1 1.00
   0.2044550             1.0000000
D 1 1.00
   0.0732730             1.0000000
D 1 1.00
   0.0050000             1.0000000
F 5 1.00
   55.3345250             0.0012940
   16.5886490             0.0098570
   4.7575180             0.1303860
   2.3875500             0.3180830
   1.1301950             0.3953140
F 1 1.00
   0.4895350             1.0000000
F 1 1.00
   0.1814200             1.0000000
F 1 1.00
   0.0050000             1.0000000
****
! ELEMENTS                   REFERENCES
! ---------                      ----------
!

U    0
U-ECP    5    60
h-ul potential
  1
2    1.000000000          0.000000000
s-ul potential
  1
2    16.414038690       536.516627780
p-ul potential
  1
2    9.060556060       169.544924650
d-ul potential
  1
2    8.831831980       142.615598370
f-ul potential
  1
2    7.018516290          60.393076020
g-ul potential
  1
2    12.804088440       -60.129989580

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