Convergence problems with Au cluster

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Dear Edoapra
  I employed your input without n in the memory group,  
carried out the calculation with three cores, and the calculation finishes at the 14th step.
...

convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 14 ... -1.96D-07 7.74D-06 1.95D-07 57.0
...

This is the result from NWCHEM6.6 obtained by your input.

Pastebin.com is not accessible to me.


Very Best Regards!
Edited On 7:36:58 PM PDT - Sat, Sep 9th 2017 by Xiongyan21


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