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[ÇóÖú] ÓÃMOLCASÓÅ»¯H2O2¹Ì¶¨¼ü³¤µÄ½á¹¹Ê±³ö´í

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>>> 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 <<<
ÆäÖÐMAXiterations=250ÒѾ­ÊǸĹýÒ»´ÎµÄ£¬×ʼΪ100£¬±¨´íÐÅÏ¢ÊÇThe limit of loop iterations has been reached£¬µ«ÏÖÔڸĹýÖ®ºó±¨´íÐÅÏ¢»¹ÊÇÈç´Ë
ÒÔÏÂÊDZ¨´íÐÅÏ¢
--
--- 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
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2Â¥: Originally posted by beefly at 2014-04-23 00:01:10
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3Â¥2014-04-23 08:38:38
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