vdw 4: scaling factors not available

[Gabriel Jara]

Dear all,

I tried to run a DFT calculation using revpbe as DFT functional with a d3bj dispersion correction. The block is: 

dft
 XC revpbe
 direct
 disp vdw 4
 grid nodisk
 iterations 100
 vectors input large.mos output dft.mos
end

However, i received the next error:

"vdw 4: scaling factors not available                   0"

The manual https://nwchemgit.github.io/Density-Functional-Theory-for-Molecules.html says that that correction is available for revpbe functional. When I use B3LYP , I dont have that error message.

Any suggestions?

Thanks in advance

--

Dr. Gabriel E. Jara

Instituto de Química / UNICAMP
Rua Josué de Castro s/n
Cidade Universitária "Zeferino Vaz", Barão Geraldo
13083-861 Campinas, São Paulo, Brasil

------

[Edoardo Aprà]

I can confirm it's a bug

https://github.com/nwchemgit/nwchem/issues/294

We should be able to provide a patch for it soon

[Edoardo Aprà]

I must contradict myself.

The correction works once you supply both Exchange (RevPBE) and Correlation (CPBE96)

dft
 XC revpbe cpbe96

 ...

end

[Gabriel Jara]

Dear Prof Aprà,

It works! Thanks for your help

Best regards

Gabriel 

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