[CP2K:1566] Re: Isotopic dilution study

[Teodoro Laino]

Well.. "chemically" speaking they are the same.. I'm not aware of any 
particular influence on the
basis set / potential  due to the additional neutron. Do you?

Teo

Eric Shamay wrote:
> Teo,
>
> thanks for the response. Are you suggesting using the same basis set
> and potential for D as for H but only changing the mass?
>
> thanks.
>
> On Nov 21, 2:52 pm, Laino Teodoro <teodor... at gmail.com> wrote:
>   
>> Ciao Erick,
>>
>> sure it is possible. Please, follow this pseudo-input..
>>
>> &COORD
>>    D  x y z
>>    D  x y z
>>    O  x y z
>>    H x y z
>>    H x y z
>>    O x y z
>> &END
>>
>> &KIND H
>>     BASIS_SET ..
>>     POTENTIAL ..
>> &END
>>
>> &KIND D
>>     BASIS_SET ..
>>     POTENTIAL ..
>>     MASS 2.0
>> &END
>>
>> ...etc..
>>
>> ciao,
>> Teo
>>
>> On 21 Nov 2008, at 23:46, Eric Shamay wrote:
>>
>>     
>>> Does anyone know of how I would specify this in my input file for
>>> cp2k? Is this possible to do?
>>>       
> >
>