Convergence problems with Au cluster

Click here for full thread

Forum Vet

9:28:22 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 Of course, perhaps still unsuitable.