[CP2K:8479] Help with TZVP basis set for Platinum

S Ling lingsa... at gmail.com
Wed Dec 14 01:10:11 CET 2016


The MOLOPT TZVP/TZV2P basis set for Pt (and many other heavy elements) can
be found in the BASIS_MOLOPT_UCL file which was recently uploaded to the
trunk version of the code. You can find the file in the $CP2K/cp2k/data
directory if you download the trunk version of CP2K, or you can download
the file directly from here:



On 13 December 2016 at 06:07, Rahul Hardikar <hardika... at gmail.com>

> Hello CP2K users/experts,
> Recently, I have started using cp2k for my research work. In my current
> project, I am benchmarking my simulations on Pt-layers with literature
> works. My attempt to find
> surface energies and convergence with respect to layers hasn't been
> successful with the MOLOPT DZVP basis set. However, using TZVP basis the
> authors of JCP, 129, 234703 (2008)
> are able to find good convergence in surface energies. Can anyone suggest
> where I can find the TZVP basis set parameters. I tried to convert TZVP
> basis set available on EMSL website but
> was not able to do it correctly. I will appreciate any suggestions with
> respect to this issue.
> Thanks in advance,
> Rahul Hardikar
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