Basis set for ZORA

[Hyeongtaek Lim]

Hello,

I am trying to do some DFT calculations including the relativistic effect via ZORA for 1st-row transition metal complexes. I understand that it is important to use "good" basis sets for proper calculations including the relativistic effect.

I went over the documentation and found that, regarding the basis set in the relativistic calculations, while it has good description and examples for Dyall's Modified Dirac Hamiltonian approximation and some comments for Douglas-Kroll approximation, there is no specific comments for ZORA. 

In addition, in the available basis set library, while there are several Doulas-Kroll optimized basis sets (e.g., cc-pVTZ-DK), there is only one relativistic ZORA basis set, SARC-ZORA, which does not cover 1st-row transition metals.

In this regard, I am wondering,

• If there are any recommended basis sets in ZORA calculations for 1st-row transition metals.
• If ZORA calculations would be reasonable with any all-electron basis set (e.g., def2-TZVP for Fe, Ni, or Cu) (one reason I am curious about this is that some other calculation softwares indicate that the relativistically re-contracted basis sets need to be used in the relativistic calculations).  

Thank you and best,

Hyeongtaek

[niri....@gmail.com]

Hi  Hyeongtaek,

The def2-TZVP all-electron basis can definitely be used for the first row transition metal series. Alternatively, you can also use the Sapporo all-electron basis sets (http://sapporo.center.ims.ac.jp/sapporo/). The sarc-zora basis sets are also fine.

As for the zora options, I recommend using the modelpotential option (either 1 or 2)

https://nwchemgit.github.io/Relativistic-All-electron-Approximations.html

Hope this helps. Let us know if you need any additional help.

Best,

-Niri

Niri Govind

PNNL

niri....@pnnl.gov