Coulomb-Buckingham Potential

GULP
1

Hi all,

I just wanted to clarify a question I had reading the manual - is the Coulomb potential always present in calculations? For instance, “example5.gin” uses the Buckingham potential to simulate the dispersion of MgO - is it only using the Buckingham potential, or is the Buckingham potential used on top of the Coulomb potential?

Thank you,

Connor

2

Hi Connor,
The Coulomb potential is not always present - it’s only there if you specify charges which are non-zero.
Cheers
Julian

3

Thank you!