SODFT ZORA

Clicked A Few Times	8:39:03 PM PDT - Tue, Apr 9th 2013 The online manual states that to do a SODFT calculation you need an effective core potential (ECP) and a matching spin-orbit potential (SO); http://nwchemgit.github.io/index.php/SODFT. However, I'm able to do a ZORA SODFT calculation using the SARC-ZORA basis. Is the calculation being done properly? That is, can NWCHEM do all-electron ZORA SODFT?

Forum Vet	8:38:37 AM PDT - Wed, Apr 10th 2013 SODFT with ZORA and DK available NWChem can do all-electron spin-orbit DFT ZORA and Douglas-Kroll. We will update the documentation for the next release.

Just Got Here	12:09:33 PM PDT - Wed, Apr 22nd 2015 DKH + SODFT? Gradients? I can see how the SODFT code is adapted to ZORA in a number of places, but I see no corresponding code for DKH integrals. Furthermore, the DKH contribution to the SODFT gradient is not calculated, as it is for regular DFT. Can ZORA and DKH really be used with SODFT on the same footing? That is, are the ZORA-adaptations really not necessary for DKH? Is the DKH contribution to the gradient not necessary (somehow implicit) in SODFT? If it is simply not implemented yet, I think I could manage copying the numerical gradient call from grad_force() to grad_force_so(), and post a patch. Is it that simple, or am I missing something?

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