This repository contains the supporting data for the master's thesis Atom-Centered Potentials for Fast and Accurate Electronic Energies at the Complete Basis Set Limit.
If you use these data, please cite the following source:
The Data/ contains spreadsheets with reference, base, and ACP-corrected energies for different ACPs. Data are provided for:
- The training set
- The TABS test set
- The Comprehensive test set
The Geometries/ includes molecular geometries in .xyz format for the training and both of the test sets.
The optimized ACPs, along with a sample Gaussian input using them, are provided in ACPs.