Hi,

I have been performing NMR shielding calculations on larger transition-metal containing complexes and have employed the use of locally dense basis sets (ZORA (IV) on transition-metals, nucleus of interest and those directly bonded, and ZORA (I) or ZORA (II) on the rest of the molecule).

The results achieved vary marginally from calculations employing ZORA (IV) for the entire complex, as expected. I presume the use of locally dense basis sets in ADF with ZORA basis sets is computationally kosher. Does anybody know otherwise?

Thanks,

Kirk Feindel
University of Alberta
Received on 2002-02-27 21:33:25