arm chair CNT cannot converge


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Forum Vet
10:53:31 AM PDT - Tue, Sep 22nd 2015
smearing
The only way to converge nanotubes is by using smearing

http://nwchemgit.github.io/index.php/Release65:Density_Functional_Theory_for_Molecules#SMEAR...

dft
   iterations 2000
   xc b3lyp
   direct
   smear
end