How to add a new density funcional?


  • Guest -
8:31:37 PM PDT - Sat, Apr 16th 2011
I can find where they are located in the source; but a guideline on how to add them (get a new keyword recognized, etc) would be valuable! Could you please point to where to look?

Forum Vet
12:38:56 PM PDT - Mon, Apr 18th 2011
Adding new input keywords can be found in nwdft/input_dft.

If you want to have your new functional added to the NWChem distribution, please contact the developers.

Thanks,

Bert


Quote: Apr 17th 3:31 am
I can find where they are located in the source; but a guideline on how to add them (get a new keyword recognized, etc) would be valuable! Could you please point to where to look?

Forum Regular
3:51:06 PM PDT - Mon, Apr 18th 2011
Hi,

Send me an email and I'll send you the necessary pointers. I work on the DFT and TDDFT modules in NWChem

Best,
-Niri Govind
niri.govind@pnl.gov


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