Convergence problems with Au cluster

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Dear. Dr. Edoapra
  I recalculated this based on your input on macOS Sierra10.12.6 and Xcode8.3.3 
with NWCHEM6.6, and got
 sigma= .10D-02 eFermi= -0.17997 T*S= -3.27E-07 nel(1)=  190.00 nel(
d= 0,ls=0.0,diis 14 ... -1.76D-07 8.93D-06 2.16D-07 54.2
...
I think the calculations this time and last time both give erratic results because the 
significantly arised total energy cannot be close to either a local or global minima,
and quick guess does not work in this case.
Edited On 5:08:11 AM PDT - Sun, Sep 10th 2017 by Xiongyan21


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