Convergence problems with Au cluster

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Forum Vet

9:03:12 PM PST - Mon, Jan 8th 2018

NWCHEM6.8 got:
...
sigma= 0.10D-02 eFermi= -0.17997 T*S= -3.27E-07 nel(1)= 190.00 nel(

d= 0,ls=0.0,diis    14  ...  -1.80D-07  8.70D-06  2.12D-07    59.5

and
...

sigma= 0.10D-02 eFermi= -0.17997 T*S= -3.27E-07 nel(1)= 190.00 nel(

d= 0,ls=0.0,diis    14  ... -1.89D-07  8.11D-06  2.02D-07    57.6