Distance-Based CP

Dong et al.¹² proposed a simple procedure for computing BSSE corrections of fragment-based methods:

1. Compute the energy of each fragment. Let \(E_i\) be the energy of the \(i\)-th fragment.

2. For each fragment create a new system which is the fragment plus any ghost atoms within some threshold (¹² suggested 4 Angstroms). Let \(E_i'\) be the energy of the \(i\)-th fragment plus the included ghost atoms.

3. Compute a BSSE correction to \(E_i\) as \(E_i'\) minus \(E_i\).

Note

Dong et al.¹² Suggest only including 50% of the BSSE correction.