How to calculate binding energy using Gaussian 09?
- 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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