Basis set and pseudopotential for Zn

[bharat]

Dear Marco,
Yes, It is only the basis set available in CP2K for Zn. Thank you for your 
help.

Bharat.


On Friday, May 16, 2014 12:45:29 AM UTC-4, Marco wrote:
>
> Hello,
>
> You can employ the DZVP-MOLOPT-SR-GTH basis set for Zn defined in the 
> BASIS_MOLOPT file. A triple-zeta basis is not available for Zn, but all of 
> the basis sets defined in BASIS_MOLOPT are of very good quality. Below is a 
> link to the paper describing the construction of the basis sets defiined in 
> BASIS_MOLOPT.
>
> http://dx.doi.org/10.1063/1.2770708
>
> Regards,
> Marco
>
>
> On Thursday, May 15, 2014 12:24:40 PM UTC-4, bharat wrote:
>>
>> Dear CP2K experts,
>>
>> Please forgive me if I am asking very general stupid questions.
>> I want to do MD simulation using BLYP. My system has Zn atom. 
>> Unfortunately, I did not find the TZV2P-GTH type basis set for Zn. Can 
>> anyone able to help me to find the basis set? POTENTIAL file contains 
>> GTH-BLYP-q12 types pseudopotential. Does CP2K have Troullier-Martin type 
>> pseudopotential for H, O, Zn? If Yes, where can I find?
>>
>> Thank you.
>>
>> Bharat 
>>
>>
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