HF Energy calculation with Pb

Nuri Yazdani nuri.a.... at gmail.com
Wed May 13 14:42:18 UTC 2015

I am trying to run an energy calculation using HF on a system which 
contains Pb, S, and Cl atoms, namely PbS with a Cl terminated surface. Thus 
far with calculations I have performed on this system with just PBE and no 
HF, I have used the DZVP-MOLOPT basis set. It is my understanding that 
using this basis set with HF is very computationally costly, which I have 
I have read and been recommended #FIT# bases in the ADMM and the Xsp-GTH 
bases in the ZIJLSTRA set recommended for HF, however neither of these sets 
have Pb.
Should I just bite the bullet and run with MOLOPT? Or does anyone have any 
recommendations for me?

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