M06-2x and DISP v.4


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Forum Vet
1:40:22 PM PST - Mon, Dec 4th 2017
This should not work.
Could you please post the full output file to a public website?
Thanks

Quote:Lmihael Oct 26th 11:11 pm
Hello.
The documentation states: "vdw 4 triggers the DFT-D3BJ dispersion model. Currently only BLYP, B3LYP, BHLYP, TPSS, and TPSSh are supported."
But this input works (nwchem revision 27746):
 DFT
  xc m06-2x;
  mult 1
  rodft
  disp vdw 4
 END

Does it work correctly?