Mixed - Linear combination

ning.zh... at gmail.com ning.zh... at gmail.com
Tue Jan 5 07:19:41 UTC 2016

Dear Francesco,

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11:14:57,Francesco Ambrosio写道:
> Dear Samuel
> Thank you for your kind reply. I will test this asap.  
> Kind Regards
> Francesco
> On Wednesday, December 17, 2014 4:03:17 PM UTC+1, Samuel Andermatt wrote:
>> 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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