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xuefangyu09

木虫 (小有名气)

应助: 0 (幼儿园)
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虫号: 860783
注册: 2009-09-30
专业: 理论和计算化学

[交流] molcas 优化交叉点问题

如题我用如下输入文件优化交叉点，输出Rasscf energy diverges，--- Stop Module:  rasscf at Tue May 19 11:45:23 2015 /rc= _GENERAL_ERROR_ ---
--- Module rasscf spent 19 seconds
Non-zero return code - check program input/output
--- Stop Module:  auto at Tue May 19 11:45:24 2015 /rc= _GENERAL_ERROR_ ---
--- Module auto spent 44 seconds
--- Stop Module:  auto at Tue May 19 11:45:24 2015 /rc= _GENERAL_ERROR_ ---
--- Module auto spent 44 seconds
请问大虾们，怎么修改输入文件？
&GATEWAY
Coord = 36
Angstrom
C       1.394456684    0.018438578    -0.005088931
Group = NoSymm
>>> DoWhile
&SEWARD
&RASSCF
Spin = 1
Charge = 0
Ras2 = 2
NActElectrons = 2 0 0
Inactive = 80
CIRoot = 2 2 1
RlxRoot = 1
&ALASKA
>>>Export molcas_maxiter=100
>>> COPY $Project.RunFile RUNFILE2
&RASSCF
Spin = 1
Charge = 0
Ras2 = 2
NActElectrons = 2 0 0
CIRoot = 2 2 1
RlxRoot = 2
&ALASKA
&SLAPAF
Thrshld = 5.0D-6 2.0D-3
>>> EndDo

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