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How to calculate binding energy using Gaussian 09?

  • Writer: Mohd Athar
    Mohd Athar
  • Sep 15, 2018
  • 1 min read

Updated: May 8, 2021

In gaussian16, they have automate the binding energy calculations, you just need to run single point calculation with counterpoise correction via defining the atom-pairs.

Note: Above step need to be done on the optimized complex.


or

- Optimize the molecule AB with the the keyword opt+frequency for the minimum energy

- Find out the minimum energy A and B separately using the same keyword as above.

- Now subtract the energy as

Binding energy of AB =AB - (A+B)

 
 
 

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