Generates clusters for X-ray computations following the model of Maganas et al. (DOI: 10.1039/c3cp50709b).
Generates clusters that are separated into three regions: qc (where quantum chemical methods are applied), br (which includes capped ECPs and point charges), and pc (point charges). Currently only supports ORCA (PRs with support for other codes would be greatly appreciated).
- cclib - reading of output files
- jobqueue - submitting jobs