How to add a new density funcional?

From NWChem

Viewed 2347 times, With a total of 2 Posts
Jump to: navigation, search

  • Guest -
    Send PM
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?

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Vet
Threads 4
Posts 597
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?

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Regular
Threads 4
Posts 209
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


Forum >> NWChem's corner >> General Topics



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC