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虫号: 3044097
注册: 2014-03-12
性别: MM
专业: 理论和计算化学

[求助] 用MOLCAS优化H2O2固定键长的结构时出错

本人是研一菜鸟，目前在用MOLCAS优化H2O2在固定O-O键和O-H键条件下的结构，但是当O-O键长为1.6，O-H键长为1.2时，不能正常结束，我的输入文件是
>>> DO WHILE <<<
  &SEWARD &END
Title
OO16OH12-CASPT2-OPT-1
AMFI
Basis set
O.ANO-L...5s4p3d2f.
O1    -0.784891000    -0.150441000    -0.043816000 /Angstrom
O2    0.794144000    0.106166000    -0.072119000 /Angstrom
End of basis
Basis set
H.ANO-L...3s2p1d.
H1    -1.095723000    0.935582000    0.361075000 /Angstrom
H2    1.021696000    -0.581377000    0.566408000 /Angstrom
End of basis
End of Input
  &SCF
  &RASSCF &END
spin
   1
NACTEL
   14 0 0
INACTIVE
   2
RAS2
   10
CIRoot
   2 2 1
LUMORB
Iterations
   200,200
End of Input
>>COPY $Project.JobIph $Project.JobOld
  &CASPT2 &END
Frozen
   2
Multistate
   2 1 2
IPEA
   0.0
imag
   0.05
MAXIterations
   250
RLXRoot
   1
End of Input
  &ALASKA &END
End of Input
  &SLAPAF
constraints
B1
Bond O1 O2
B2
Bond O1 H1
Value
B1
   1.6 Angstrom
B2
   1.2 Angstrom
End of Constraints
Iterations
   100
Thrs
   1.0D-05 3.0D-03
End of Input
>>> EndDo <<<
其中MAXiterations=250已经是改过一次的，最开始为100，报错信息是The limit of loop iterations has been reached，但现在改过之后报错信息还是如此
以下是报错信息
--
--- Stop Module:  slapaf at Tue Apr 22 17:33:25 2014 /rc= _CONTINUE_LOOP_ ---
--- Stop Module:  auto at Tue Apr 22 17:33:25 2014 /rc= _CONTINUE_LOOP_ ---
--- Module auto spent 45 minutes and 56 seconds
*** The limit of loop iterations has been reached
--- Stop Module:  auto at Tue Apr 22 17:33:25 2014 /rc= _NOT_CONVERGED_ ---
--- Module auto spent 45 minutes and 56 seconds
求各位高手给予指点，菜鸟感激不尽，金币不多，请大家理解

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