MBIS partitioning provides one of the best partitioning schemes for columbic interactions. We can see the math here.
The idea is similar to the density fitting that we already do, but with a different lost function and slater-type basis functions instead of contracted-gaussians.
Another possibility would be to interface LIO with an external software.
MBIS partitioning provides one of the best partitioning schemes for columbic interactions. We can see the math here.
The idea is similar to the density fitting that we already do, but with a different lost function and slater-type basis functions instead of contracted-gaussians.
Another possibility would be to interface LIO with an external software.