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theochem / cgrid

C++ version of horton (2.x) grid functionality
GNU General Public License v3.0
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Implement standard Becke-Lebedev grids #4

Closed tovrstra closed 5 years ago

tovrstra commented 7 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.

tovrstra commented 5 years ago

This will be done in the Python grid package.