Convergence problems with Au cluster

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Fix available
I managed to reproduce your failure with ifort 2017
Here is a patch that should fix this problem

How to apply this patch?

gzip -d Hfmke.patch.gz
patch -p0 < Hfmke.patch

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Threads 11
Posts 31
Thanks for your help, Edo.
Now the calculation converges and I get your same result.
However I still have some doubts in using ECPs:
I compared the eigenvalues obtained in ECP and ALL ELECTRONS calculations and I found sizeable differences, at only 2 eV above the Fermi level. I tried with several ECPs (LANL2DZ, SBKJC, STUTTGART) and all electrons basis sets (DZP, ADZP, Ahlrichs Coulomb fitting), but I always find a difference of about 1 eV in a level just 2 eV above the HOMO.
I expected to find more similar results...
Does anyone have a similar experience on Au clusters?

Thank you


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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 6:08:11 AM PDT - Sun, Sep 10th 2017 by Xiongyan21

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