energy calculation

[renren123123]

Hi everyone，
   Recently, I want to validate a experimental result by calculation of dissociation energy of molecules, and isotopes may be included for some molecules or ions, Thus, I have 3 questions to ask: (1) the atk software can optimate ions with different atoms or isotopes or charges? (2) If it can，how better to set some key parameters for ions and isotopes? what are these key parameters?  (3) if it can, the software can calculate dissociation for each different bonds between bonded-atoms synchronously?thanks a lot!
            

[zh]

To study the isotope effect, one usually do it  by changing the atomic mass.  For your last question, it may be feasible to study the dissociation for one bond once by changing the distance between two atoms  by means of the  functionality of  current version.  Actually, the fundamental problem in your desired study involves the free-energy surface searching. The more advanced techniques such as metadynamics may be more useful.