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YYTDD1124

银虫 (小有名气)

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虫号: 588695
注册: 2008-08-29

[交流] 【求助】[求助]TD计算出错

各位虫友大家好：
我用TDDDFT计算一个双核铜的激发态，可是在计算不久就产生错误，请高手帮忙解决一下。十分感谢！！！
下面是文件结束部分：
Root    71 :    3.530427380235560 Change is -0.000183071305157
Root    72 :    3.561579159680366 Change is -0.002074548934360
Root    73 :    3.567268803368352 Change is -0.012867615741972
Root    74 :    3.575344988774741 Change is -0.000717056811461
Root    75 :    3.596784839867575 Change is -0.003582958557934
Root    76 :    3.630609069365753 Change is -0.000284455764771
Root    77 :    3.645700742279474 Change is -0.000114192765231
Root    78 :    3.656793120861171 Change is -0.006322247588622
Root    79 :    3.663851941259726 Change is -0.000527849080214
Root    80 :    3.692102289425676 Change is -0.000636321585999
Davidson failed to converge within maximum sub-space dimensions.
  Restart with updated initial guess:
Iteration    1 Dimension 320 NMult 960
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  4 NPass=  10 NMax=  32.
CISAX will form  32 AO SS matrices at one time.
NMat= 32 NSing= 32.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.
PrismC:  NFx=    2048 NFxT=       9 NFxU=       9.

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