ORCA结构优化必须全部满足收敛标准吗？

hzfish · 发表于 Post on 2017-12-7 22:27:36

ORCA结构优化有个五个收敛标准，可靠的结构是不是必须全部满足收敛标准？计算遇到以下两种情况，并没有全部满足收敛标准，但ORCA也认为收敛，这样的结果是否可用？谢谢！

第一情况：MAX step没有收敛
                              .--------------------.
      ----------------------|Geometry convergence|-------------------------
      Item             value                Tolerance    Converged
      ---------------------------------------------------------------------
      Energy change    -0.0000042427          0.0000050000    YES
      RMS gradient       0.0000187010          0.0001000000    YES
      MAX gradient       0.0000973374          0.0003000000    YES
      RMS step          0.0011897546          0.0020000000    YES
      MAX step          0.0058070143          0.0040000000    NO
      ........................................................
      Max(Bonds)    0.0017    Max(Angles) 0.09
      Max(Dihed)       0.33    Max(Improp) 0.00
      ---------------------------------------------------------------------

   The gradient convergence is overachieved with
   reasonable convergence on the displacements
   Convergence will therefore be signaled now
第二种情况：Energy change没收敛
                              .--------------------.
      ----------------------|Geometry convergence|-------------------------
      Item             value                Tolerance    Converged
      ---------------------------------------------------------------------
      Energy change    -0.0000255720          0.0000050000    NO
      RMS gradient       0.0000156995          0.0001000000    YES
      MAX gradient       0.0000753995          0.0003000000    YES
      RMS step          0.0008741538          0.0020000000    YES
      MAX step          0.0033843331          0.0040000000    YES
      ........................................................
      Max(Bonds)    0.0018    Max(Angles) 0.08
      Max(Dihed)       0.19    Max(Improp) 0.00
      ---------------------------------------------------------------------

   Everything but the energy has converged. However, the energy
   appears to be close enough to convergence to make sure that the
   final evaluation at the new geometry represents the equilibrium energy.
   Convergence will therefore be signaled now

sobereva · 发表于 Post on 2017-12-7 22:47:49

可以当收敛
第二个，波动才相当于0.07kJ/mol而已，通常可以接受

hzfish · 发表于 Post on 2017-12-7 23:41:41

sobereva 发表于 2017-12-7 22:47
可以当收敛
第二个，波动才相当于0.07kJ/mol而已，通常可以接受

谢谢！

ikea1984 · 发表于 Post on 2017-12-8 09:18:22

感觉力收敛了，能量差一丢丢很常见。。。

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[ORCA] ORCA结构优化必须全部满足收敛标准吗？