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标题: ORCA寻找过过渡态，SCF HESSIAN 部分的Solving the CP-SCF equations (RI) 不收敛 [打印本页]

作者
Author: 闲尾Z 时间: 2021-5-23 16:32
标题: ORCA寻找过过渡态，SCF HESSIAN 部分的Solving the CP-SCF equations (RI) 不收敛
本帖最后由闲尾Z 于 2021-5-23 16:35 编辑

ORCA寻找过渡态，下面是输出文件的内容，SCF HESSIAN 部分的Solving the CP-SCF equations (RI) 不收敛，请问各位老师可以怎么解决这个问题啊？

Solving the CP-SCF equations (RI)             ...
----------------------------------------------
  Iteration 0: MaxR= 12.498583572
  Iteration 1: MaxR= 19.463419210
  Iteration 2: MaxR=  2.380853129
  Iteration 3: MaxR=  1.792332413
  Iteration 4: MaxR=  1.884729552
  Iteration 5: MaxR=  0.946836913
  Iteration 6: MaxR=  0.740544587
  Iteration 7: MaxR=  0.552424317
  Iteration 8: MaxR=  0.408424088
  Iteration 9: MaxR=  0.190470616
  Iteration  10: MaxR=  0.109542298
  Iteration  11: MaxR=  0.067239883
  Iteration  12: MaxR=  0.061758157
  Iteration  13: MaxR=  0.041607281
  Iteration  14: MaxR=  0.036692950
  Iteration  15: MaxR=  0.031715948
  Iteration  16: MaxR=  0.028699314
  Iteration  17: MaxR=  0.026235561
  Iteration  18: MaxR=  0.024794127
  Iteration  19: MaxR=  0.023535588
  Iteration  20: MaxR=  0.022246074
  Iteration  21: MaxR=  0.021138503
  Iteration  22: MaxR=  0.019669835
  Iteration  23: MaxR=  0.018567384
  Iteration  24: MaxR=  0.017257780
  Iteration  25: MaxR=  0.016474540
  Iteration  26: MaxR=  0.016541244
  Iteration  27: MaxR=  0.015712444
  Iteration  28: MaxR=  0.012594196
  Iteration  29: MaxR=  0.011321076
  Iteration  30: MaxR=  0.010282939
  Iteration  31: MaxR=  0.008897751
  Iteration  32: MaxR=  0.007606222
  Iteration  33: MaxR=  0.006485982
  Iteration  34: MaxR=  0.005820924
  Iteration  35: MaxR=  0.004917898
  Iteration  36: MaxR=  0.004509606
  Iteration  37: MaxR=  0.004100366
  Iteration  38: MaxR=  0.003680013
  Iteration  39: MaxR=  0.003423750
  Iteration  40: MaxR=  0.003276985
  Iteration  41: MaxR=  0.003107205
  Iteration  42: MaxR=  0.002939848
  Iteration  43: MaxR=  0.002691896
  Iteration  44: MaxR=  0.002474017
  Iteration  45: MaxR=  0.002272664
  Iteration  46: MaxR=  0.002048597
  Iteration  47: MaxR=  0.001921304
  Iteration  48: MaxR=  0.001875049
  Iteration  49: MaxR=  0.001259634
  Iteration  50: MaxR=  0.001072910
  Iteration  51: MaxR=  0.000926733
  Iteration  52: MaxR=  0.000771959
  Iteration  53: MaxR=  0.000674669
  Iteration  54: MaxR=  0.000605713
  Iteration  55: MaxR=  0.000570381
  Iteration  56: MaxR=  0.000533348
  Iteration  57: MaxR=  0.000506394
  Iteration  58: MaxR=  0.000481814
  Iteration  59: MaxR=  0.000457005
  Iteration  60: MaxR=  0.000431107
  Iteration  61: MaxR=  0.000411723
  Iteration  62: MaxR=  0.000388431
  Iteration  63: MaxR=  0.000362155
  Iteration  64: MaxR=  0.000327996
  Iteration  65: MaxR=  0.000295556
  Iteration  66: MaxR=  0.000272195
  Iteration  67: MaxR=  0.000248083
  Iteration  68: MaxR=  0.000229225
  Iteration  69: MaxR=  0.000225804
  Iteration  70: MaxR=  0.000186399
  Iteration  71: MaxR=  0.000162447
  Iteration  72: MaxR=  0.000144324
  Iteration  73: MaxR=  0.000129459
  Iteration  74: MaxR=  0.000117035
  Iteration  75: MaxR=  0.000106915
  Iteration  76: MaxR=  0.000096046
  Iteration  77:

这是输出文件
(, 下载次数 Times of downloads: 3)

这是输入文件的内容!BP def2-tzvp  TightSCF SlowConv optTS freq

%geom
Calc_Hess true
optimizeHydrogens true # do not constrain any hydrogen position
end

!CPCM(water)

%scf
maxiter 500 # SCF interations
end

%maxcore 8000 # memory per core
%pal
nprocs 20
end

%method
Z_solver DIIS end

作者
Author: wzkchem5 时间: 2021-5-23 16:38
如果没有特殊理由必须用DIIS做Z_solver，那么去掉%method Z_solver DIIS end再试。如果还不行，试试提高Z_grid

作者
Author: 闲尾Z 时间: 2021-5-23 18:12

wzkchem5 发表于 2021-5-23 16:38
如果没有特殊理由必须用DIIS做Z_solver，那么去掉%method Z_solver DIIS end再试。如果还不行，试试提高Z_g ...

请问老师，是解HESSIAN必须用DIIS做Z_solver吗？

作者
Author: wzkchem5 时间: 2021-5-23 21:19

闲尾Z 发表于 2021-5-23 11:12
请问老师，是解HESSIAN必须用DIIS做Z_solver吗？

不是，没有这个说法。默认的solver应该是pople，一般用默认solver最稳定

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