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skysky112211

木虫 (小有名气)

NaNa

应助: 0 (幼儿园)
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散金: 70
帖子: 209
在线: 35.8小时
虫号: 1509453
注册: 2011-11-25
性别: GG
专业: 无机化学

[求助] 逼近收敛，但是就是不收敛，求助高手

我有一个分子，计算的话，只有一个指标还差最后一点就收敛了，但是就是不能收敛，请问是怎么回事！
Item                                  Value    Threshold  Converged?
Maximum Force          0.000017    0.000015    NO
RMS    Force             0.000007    0.000010    YES
Maximum Displacement    0.000003    0.000060    YES
RMS    Displacement    0.000001    0.000040    YES

坐标

Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       27          0    -1.066625 0.164072 0.000000
   2       27          0       0.820412 -0.768407 0.000000
   3       6          0    -1.326215 1.925930 0.000000
   4       8          0    -1.411484 3.079329 0.000000
   5       6          0    -0.542787 -0.678856 1.591775
   6       8          0    -0.542787 -1.109606 2.676258
   7       6          0       2.380903 0.070865 0.000000
   8       8          0       3.351191 0.700203 0.000000
   9       6          0    -0.542787 -0.678856 -1.591775
   10       8          0    -0.542787 -1.109606 -2.676258

输入文件
# opt=(noraman,tight,cartesian,maxcycle=5000) freq b3lyp/gen symm
=loose SCF=(maxcycle=5000,qc)
基组
Co 0
S 5 1.00
   270991.000000000    0.000310000
      39734.800000000    0.002420000
      9057.460000000    0.012380000
      2598.210000000    0.048490000
      868.200000000    0.146720000
S 1 1.00
      323.431000000    1.000000000
S 1 1.00
      130.860000000    1.000000000
S 1 1.00
         56.121900000    1.000000000
S 1 1.00
         18.921900000    1.000000000
S 1 1.00
         7.952380000    1.000000000
S 1 1.00
         2.197540000    1.000000000
S 1 1.00
         0.846713000    1.000000000
S 1 1.00
         0.122266000    1.000000000
S 1 1.00
         0.044172000    1.000000000
P 4 1.00
      1636.210000000    0.002960000
      390.903000000    0.023360000
      127.884000000    0.103430000
         49.241300000    0.279540000
P 1 1.00
         20.751200000    1.000000000
P 1 1.00
         9.203680000    1.000000000
P 1 1.00
         3.817790000    1.000000000
P 1 1.00
         1.587620000    1.000000000
P 1 1.00
         0.624660000    1.000000000
P 1 1.00
         0.245800000    1.000000000
P 1 1.00
         0.096700000    1.000000000
D 4 1.00
         44.977400000    0.026270000
         12.569000000    0.141820000
         4.244220000    0.359420000
         1.443300000    0.466130000
D 1 1.00
         0.449965000    1.000000000
D 1 1.00
         0.121900000    1.000000000
****
C 0
S 6 1.00
4232.610000000 0.002029000
634.882000000 0.015535000
146.097000000 0.075411000
   42.497400000 0.257121000
   14.189200000 0.596555000
   1.966600000 0.242517000
S 1 1.00
   5.147700000 1.000000000
S 1 1.00
   0.496200000 1.000000000
S 1 1.00
   0.153300000 1.000000000
P 4 1.00
   18.155700000 0.018534000
   3.986400000 0.115442000
   1.142900000 0.386206000
   0.359400000 0.640089000
P 1 1.00
   0.114600000 1.000000000
D 1  1.00
   0.75000000 1.00000000
****
O 0
S 6 1.00
7816.540000000 0.002031000
1175.820000000 0.015436000
273.188000000 0.073771000
   81.169600000 0.247606000
   27.183600000 0.611832000
   3.413600000 0.241205000
S 1 1.00
   9.532200000 1.000000000
S 1 1.00
   0.939800000 1.000000000
S 1 1.00
   0.284600000 1.000000000
P 4 1.00
   35.183200000 0.019580000
   7.904000000 0.124189000
   2.305100000 0.394727000
   0.717100000 0.627375000
P 1 1.00
   0.213700000 1.000000000
D 1  1.00
   0.85000000       1.00000000
****

使用 nolinear 情况类似
曾经出现过一次这样的情况，反复算了20+次最后才收敛，求解，谢谢

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