I have learned the process to scan interatomic potential in small system consisting two atom, and fitting the Buckingham pair potential Between the two atoms?

However, what should be done to scan a large molecule say consisting 24 atoms? How to scan the potential energy Surface for each type of pair between two different molecules in a unit cell? I am using Orca as my primary quantum calculation tool

More Md. Rifat Hossain's questions See All
Similar questions and discussions