How can I obtain the Hamiltonian of reaction using the MULTIPLE_FORCE_EVALS?

ning.zh... at gmail.com ning.zh... at gmail.com
Tue Jan 5 07:46:57 CET 2016


Hi Linda,

Thanks for your reply.

*But if you use MULTIPLE_FORCE_EVALS,you can draw your initial model for 
product and reactant in one system, then arrange the coordinate in 
accordance with the same type of atom.*

I don't understand you. Would you give me an example about this?

Looking forward to your responses.

Happy new year.

Ning

在 2015年6月24日星期三 UTC+8上午12:07:06,Linda Sundarti写道:
>
> Hai Ning,
>
> Maybe you can see this exercise link to solve your problem:
>
> http://wiki.wpi.edu/deskinsgroup/Learn_CP2K
>
> May I simplify your problem, I suggest you to entry the coordinate of 
> H2SO4 firstly and run FORCE_EVALS, then you can entry the next coordinate 
> molecule to get next FORCE_EVALS and so on, in the end you can compare the 
> different of total energy to get gap energy. But if you use 
> MULTIPLE_FORCE_EVALS,you can draw your initial model for product and 
> reactant in one system, then arrange the coordinate in accordance with the 
> same type of atom.
>
> Good luck
>
> Cheers,
> Linda
>
>
>
> On Saturday, June 20, 2015 at 10:58:54 AM UTC+7, ning.... at gmail.com 
> wrote:
>>
>> Hi cp2k expert,
>>
>> I am interesting to obtain the hamiltonian of mixed system for the the 
>> harmiltonian of reactant and product using the eq. H(k) = k*H(k) + 
>> (1-k)H(k). I have known that it need to use the MULTIPLE_FORCE_EVALS, in 
>> which the second and third force_eval sections contain the coordinate of 
>> the reactant and product. But in the first force_eval, which one should be 
>> put into the &COORD ... &END COORD, reactant's or product's??
>>
>> e.g.
>> for reaction:
>> H2SO4 --> HSO4- + H+
>>
>> The second and third force_eval should put the COORD. of H2SO4 and that 
>> of HSO4-, respectively. What about in the first one? Furthermore, How can 
>> get the average energy gap of reaction from the Hamiltonian??
>> Any suggestions are appreciate.
>>
>>
>> Thanks,
>>
>> Ning
>>
>
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