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

Matt W MattWa... at gmail.com
Wed Dec 14 16:31:41 CET 2016


Hi,

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.

Matt

On Wednesday, December 14, 2016 at 12:10:14 AM UTC, S Ling wrote:
>
> Hi
>
> 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:
>
>
> https://sourceforge.net/p/cp2k/code/17623/tree/trunk/cp2k/data/BASIS_MOLOPT_UCL
>
> SL
>
>
>
> On 13 December 2016 at 06:07, Rahul Hardikar <hardi... at gmail.com 
> <javascript:>> wrote:
>
>> 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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