Let CAST find angular momentum from slater-koster files.

AKEngels / CAST

Conformational Analysis and Search Tool

GNU Lesser General Public License v3.0

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Let CAST find angular momentum from slater-koster files. #7

Closed S0S-90 closed 6 years ago

S0S-90 commented 6 years ago

At the moment angular momenta that are necessary for DFTB+ calculations are hard-coded into CAST for some elements. However the angular momentum that is needed depends on the parameter set used for DFTB+ and is written in the slater-koster files. So CAST would be more flexible if it read the angular momenta from there.

S0S-90 commented 6 years ago

done in branch bondedQMMM

S0S-90 commented 6 years ago

merged into devel -> done