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

[ning.zh... at gmail.com]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150619/8337b04e/attachment.htm>