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 $E_i^{\prime }$ be the energy of the $i$-th fragment plus the included ghost atoms.

3. Compute a BSSE correction to $E_i$ as $E_i^{\prime }$ minus $E_i$.

Note

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