Mixed - Linear combination

ning.zh... at gmail.com ning.zh... at gmail.com
Sat Jun 20 03:50:50 UTC 2015

Hi Samuel Andermatt,

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 know 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??

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?



在 2014年12月17日星期三 UTC+8下午11:03:17,Samuel Andermatt写道:
> You will need 3 force_eval sections. The first one has the keyword: 
> FORCE_EVAL&MIXED&LINEAR&LAMBDA there you give your k parameter in.
> The second and third force_eval sections contain the input for the charged 
> and the neutral calculation.
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