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nyzhaoyin

新虫 (正式写手)

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虫号: 563016
注册: 2008-05-24
性别: GG

[求助] 一个奇特的问题求助一下

PdCl+

输入文件（cc-pvDz-pp/cc-pv（D+d）z, 这个是用刀的基组）

#N B3LYP GEN FOPT=tight PSEUDO=READ 5D 7F SCF=TIGHT SCFCYC=500 OPTCYC=100

PdCl

1 3
Pd    0.000000000    0.000000000    0.000000000
Cl       0.000000000    0.000000000    2.213000000

Pd    0
S 7 1.00
208.1230000             0.0007270
   22.8525000          -0.0409280
   14.2986000             0.1922850
   5.4880100          -0.6501040
   1.3253200             0.8565530
   0.5989570             0.4438760
   0.1209830             0.0178500
S 7 1.00
208.1230000          -0.0001890
   22.8525000             0.0098180
   14.2986000          -0.0528760
   5.4880100             0.2035110
   1.3253200          -0.3639350
   0.5989570          -0.2582190
   0.1209830             0.5704320
S 7 1.00
208.1230000             0.0008000
   22.8525000          -0.0417810
   14.2986000             0.1593620
   5.4880100          -0.5231230
   1.3253200             1.4917730
   0.5989570          -0.7916960
   0.1209830          -1.5172540
S 1 1.00
   0.0434590             1.0000000
P 6 1.00
   14.0509000             0.0379970
   7.1390600          -0.2040770
   1.8300700             0.5137680
   0.8583350             0.4942400
   0.3772750             0.1402910
   0.1256960             0.0051570
P 6 1.00
   14.0509000          -0.0093130
   7.1390600             0.0546710
   1.8300700          -0.1661610
   0.8583350          -0.1858420
   0.3772750             0.0731610
   0.1256960             0.5861720
P 6 1.00
   14.0509000          -0.0186030
   7.1390600             0.1098650
   1.8300700          -0.3664000
   0.8583350          -0.3473160
   0.3772750             0.4820340
   0.1256960             0.7096400
P 1 1.00
   0.0426590             1.0000000
D 5 1.00
   19.2539000             0.0066240
   10.5848000          -0.0184110
   2.4561900             0.2633960
   1.0352900             0.4524480
   0.4020080             0.3758330
D 5 1.00
   19.2539000          -0.0078390
   10.5848000             0.0218380
   2.4561900          -0.3691550
   1.0352900          -0.4309590
   0.4020080             0.3749650
D 1 1.00
   0.1370570             1.0000000
F 1 1.00
   1.1484000             1.0000000
****
Cl    0
S 11 1.00
127900.0000000             0.241153D-03
  19170.0000000             0.187095D-02
4363.0000000             0.970827D-02
1236.0000000             0.393153D-01
403.6000000             0.125932D+00
145.7000000             0.299341D+00
   56.8100000             0.421886D+00
   23.2300000             0.237201D+00
   6.6440000             0.191531D-01
   2.5750000          -0.334792D-02
   0.5371000             0.929883D-03
S 11 1.00
127900.0000000          -0.678922D-04
  19170.0000000          -0.521836D-03
4363.0000000          -0.276513D-02
1236.0000000          -0.111537D-01
403.6000000          -0.385919D-01
145.7000000          -0.994848D-01
   56.8100000          -0.201392D+00
   23.2300000          -0.130313D+00
   6.6440000             0.509443D+00
   2.5750000             0.610725D+00
   0.5371000             0.421549D-01
S 11 1.00
127900.0000000             0.204986D-04
  19170.0000000             0.158298D-03
4363.0000000             0.833639D-03
1236.0000000             0.339880D-02
403.6000000             0.116738D-01
145.7000000             0.309622D-01
   56.8100000             0.629533D-01
   23.2300000             0.460257D-01
   6.6440000          -0.219312D+00
   2.5750000          -0.408773D+00
   0.5371000             0.638465D+00
S 1 1.00
   0.1938000             1.0000000
P 7 1.00
417.6000000             0.525982D-02
   98.3300000             0.398332D-01
   31.0400000             0.164655D+00
   11.1900000             0.387322D+00
   4.2490000             0.457072D+00
   1.6240000             0.151636D+00
   0.5322000             0.181615D-02
P 7 1.00
417.6000000          -0.143570D-02
   98.3300000          -0.107796D-01
   31.0400000          -0.470075D-01
   11.1900000          -0.111030D+00
   4.2490000          -0.153275D+00
   1.6240000             0.894609D-01
   0.5322000             0.579444D+00
P 1 1.00
   0.1620000             1.0000000
D 1 1.00
   3.6520000             1.0000000
D 1 1.00
   0.6030000             1.0000000
****

PD    0
PD-ECP    4    28
g-ul potential
  1
2    1.0000000             0.0000000
s-ul potential
  2
2    12.79882500          240.26278900
2    5.80052800          34.72996100
p-ul potential
  4
2    11.87469700          56.74692900
2    11.47433500          113.44441700
2    5.51599900          9.34563900
2    5.24804300          18.34544700
d-ul potential
  4
2    8.50221200          28.59555400
2    7.98332400          43.45392100
2    3.10762800          1.85228600
2    2.47673400          1.40676500
f-ul potential
  2
2    9.67957100          -10.98725500
2    9.69134900          -14.62619000

优化后键长2.2007

然后用优化后的数据（Pd Cl分别为：
Pd    0.000000000    0.000000000    0.006151
Cl       0.000000000    0.000000000    2.206849

在关键词部分添加freq 其他不变
怎么得到的键长是2.2708？

如果把fopt=tight去掉  得到计算结果  会看到四个收敛标准那全是no  计算出来的freq也不正确（400多一点，这个是不对的，相应的能量值也不正常）。。。。而如果不去掉opt，  freq结果是正常的  但是键长变为2.2708

上面的结果为G09得到的

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