HF Energy calculation with Pb
Nuri Yazdani
nuri.a.... at gmail.com
Wed May 13 14:42:18 UTC 2015
Hello!
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
verified...
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?
Thanks!
Nuri
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