[CP2K:8479] Help with TZVP basis set for Platinum
hardika... at gmail.com
Fri Dec 16 08:25:24 CET 2016
Thank you Ling and Matt for your suggestions. I will test the basis set and
let you know of any success I achieve from that.
On Wednesday, December 14, 2016 at 9:01:42 PM UTC+5:30, Matt W wrote:
> just to be clear - the basis Sanliang points out above is not the one used
> in the paper. It would be interesting to see whether the new TZV2P MOLOPT
> basis performs satisfactorily.
> Some of the authors of the paper you cite post here, but if you want to
> get the basis they used it might be best to email the corresponding author,
> as is normal protocol.
> On Wednesday, December 14, 2016 at 12:10:14 AM UTC, S Ling wrote:
>> 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 <hardi... 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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