HF Energy calculation with Pb

S Ling lingsa... at gmail.com
Wed May 13 14:53:57 UTC 2015


A set of new auxiliary basis sets for hybrid-DFT/ADMM calculations were 
uploaded to the CP2K SVN repository several months ago. In this new file 
named BASIS_ADMM_MOLOPT which you can find in the directory of 
$CP2K/cp2k/data ($CP2K indicates the main directory of the CP2K package), 
you will find six auxiliary basis sets for Pb which can be used for ADMM 
calculations. I am not sure about the nature of your system. For solids, I 
would recommend cFIT7 for Pb (of similar quality to cpFIT3 discussed in the 
original reference on ADMM methodology). These auxiliary basis sets have 
not been fully tested. Please let me know if you have any feedback.


On Wednesday, May 13, 2015 at 3:42:18 PM UTC+1, Nuri Yazdani wrote:
> 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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