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phoenixydp

银虫 (小有名气)

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在线: 51.8小时
虫号: 293219
注册: 2006-11-04
性别: GG
专业: 理论和计算化学

[交流] 【求助】麻烦高手指点一下。已有1人参与

在用TURBOMOLE作基态构型优化时失败，job.58中出现一下提示。麻烦高手指点。

WARNING: no static tasks at all
continue fully direct - check size of twoint files
      no static tasks, this client runs in fully direct mode

                                          current damping :  0.700
ITERATION  ENERGY       1e-ENERGY       2e-ENERGY    NORM[dD(SAO)]  TOL
1  -1060.4410568098 -4575.0116209    1938.2684052 0.000D+00 0.661D-10
                        Exc =  -113.523383771694    N = 154.00124241
      max. resid. norm for Fia-block=  3.634D-03 for orbital    76a
      max. resid. fock norm       =  8.538D-02 for orbital 463a
      Delta Eig. =    0.0445344386 eV
dscf step ended abnormally.

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