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标题: 关于hess收敛问题 [打印本页]

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Author: dingliping1108 时间: 2016-7-31 21:21
标题: 关于hess收敛问题
请教各位老师，复合物基态优化的时候，五项收敛标准报收敛之后，最后计算hess有没有可能不收敛? 我感觉我下面这个数据不正常kill掉了命令是下面这个

! B3LYP RIJCOSX def2-TZVP def2-TZVP/JK TightSCF Opt freq Grid4  SlowConv
%geom maxstep 0.003
下面报收敛了

      ----------------------|Geometry convergence|---------------------
      Item             value                Tolerance Converged
      -----------------------------------------------------------------
      Energy change    -0.00002353          0.00000500    NO
      RMS gradient       0.00004423          0.00010000    YES
      MAX gradient       0.00026525          0.00030000    YES
      RMS step          0.00101738          0.00200000    YES
      MAX step          0.00300000          0.00400000    YES
      ....................................................
      Max(Bonds)    0.0016    Max(Angles) 0.15
      Max(Dihed)       0.17    Max(Improp) 0.00
      ----------------------------------------------------------------
但是计算hess是下面这样
IBatch 1 (of 26)
  Iteration 0: MaxR=  0.334491773
  Iteration 1: MaxR=  0.273524627
  Iteration 2: MaxR=  0.024095705
  Iteration 3: MaxR=  0.011589901
  Iteration 4: MaxR=  0.006612206
  Iteration 5: MaxR=  0.002911662
  Iteration 6: MaxR=  0.001469498
  Iteration 7: MaxR=  0.000551497
  Iteration 8: MaxR=  0.000198908
  Iteration 9: MaxR=  0.000096038
  Iteration  10: MaxR=  0.000037063
  Iteration  11: Error returned by the SCF Hessian program
但是我感觉正常应该下面这样8个循环就结束了
IBatch 1 (of 16)
   CP-SCF ITERATION 0:
   CP-SCF ITERATION 1:    0.004680750
   CP-SCF ITERATION 2:    0.000823862
   CP-SCF ITERATION 3:    0.000124964
   CP-SCF ITERATION 4:    0.000024279
   CP-SCF ITERATION 5:    0.000001474
   CP-SCF ITERATION 6:    0.000000235
   CP-SCF ITERATION 7:    0.000000034
   CP-SCF ITERATION 8:    0.000000005
请问这两个有什么区别吗？

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