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

[Linda Sundarti]

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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