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

Rahul Hardikar 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.

Regards,
Rahul

On Wednesday, December 14, 2016 at 9:01:42 PM UTC+5:30, Matt W wrote:
>
> 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> 
>> 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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>>
>>
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