I have few systems and I would like to calculate binding energy for them using Gaussian 09 package.
Could you please anyone suggest how to do it?
Thank you so much in advance.
Dear Ranga,
If you would like to calculate a binding energy of compound A with Compound (entity) B by G09, you should do the following:
1-Calculate the global minimum structure of A using opt and frequency
2-Calculate the global minimum structure of B using opt and frequency.
3-Create an input file which includes optimized structures of A and B where the closest atom in A is more than 4 Angstrom from the closest atom in B.
4-Run minimization for a & B (in one input file) with opt (without frequency)
5-After achieving optimization, create an input file from the minimization output and run minimization with opt and frequency.
Rafik
Dear Ranga,
If you would like to calculate a binding energy of compound A with Compound (entity) B by G09, you should do the following:
1-Calculate the global minimum structure of A using opt and frequency
2-Calculate the global minimum structure of B using opt and frequency.
3-Create an input file which includes optimized structures of A and B where the closest atom in A is more than 4 Angstrom from the closest atom in B.
4-Run minimization for a & B (in one input file) with opt (without frequency)
5-After achieving optimization, create an input file from the minimization output and run minimization with opt and frequency.
Rafik
See also an interesting discussion from Tatiana Korona about the difference between interaction and binding energy and how to calculate them (including BSSE):
https://www.researchgate.net/post/What_is_the_simplest_way_to_calculate_Basis_Set_Superposition_Error_BSSE
If want to calculate the binding energy through Gaussian 09 of a molecule suppose that it is AB then-
1) Optimize the molecule AB with the the keyword opt+frequency for the minimum energy
2) Find out the minimum energy A and B separately using the same keyword as above.
3) Now subtract the energy as
{ AB - (A+B)}= Binding energy of AB
Dear Elvis,
To make sure that you have a ground state (GM) structure and not an imaginary or TS structures. For GM all frequencies should be positive.
Rafik
Dear Elvis
You can read this : J. Chem. Ed. 2007, vol.84, p. 1225
The steps to calculate a binding energy using Gaussain 09 is relatively straightforward in computational chemistry but the process itself can become extremely difficult depending on:
The types of molecules involved (size, complexity, etc.)
The desired accuracy of your final answer
The environment that the molecules reside in (gas phase, aqueous phase, etc.)
To determine the binding energy, you would use the following equation:
Ebind=Eopt-dimer−(Eopt-mon1+Eopt-mon2)
Good luck
Marius
calculation of binding energy by gaussian by the classic formula like below
1) Optimize the molecule AB with the the keyword opt+frequency for the minimum energy 2) Find out the minimum energy A and B separately using the same keyword as above. 3) Now subtract the energy as { AB - (A+B)}= Binding energy of AB
BUT THIS IS NOT GOOD I find binding energy for metal clusters of Ag,Pt and Pd around 500 ev instead of 2 to 4 eV and this is Grazzy, so what to do exactly???
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