M06-2x and DISP v.4
Just Got Here
12:11:38 AM PDT - Fri, Oct 27th 2017
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?

Just Got Here
7:01:47 PM PDT - Fri, Oct 27th 2017
Using CVR_scaling together with torsional angle constrain
Dear all

I am trying to use cvr_scaling together with torsion constrain which are both found in zcoord block. What seems to be a problem is that the cvr_scaling deactivates the constrains used. The job runs and finishes without errors but the constrain angle is not what I fixed it to.

Just Got Here
2:31:16 AM PST - Mon, Dec 4th 2017
UP

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?


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