Help with TZVP basis set for Platinum
Rahul Hardikar
hardika... at gmail.com
Tue Dec 13 06:07:41 UTC 2016
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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