Closed tovrstra closed 5 years ago
This can be copied over from HORTON to large extent. In addition to the pruned grids in HORTON, it would be useful to also implement SG1 (https://doi.org/10.1016/0009-2614(93)80125-9) to facilitate comparisons with Gaussian and QChem.
This will be done in the Python grid package.
This can be copied over from HORTON to large extent. In addition to the pruned grids in HORTON, it would be useful to also implement SG1 (https://doi.org/10.1016/0009-2614(93)80125-9) to facilitate comparisons with Gaussian and QChem.