cclib_calculate¶
- atomate2.common.schemas.cclib.cclib_calculate(cclib_obj, method, cube_file, proatom_dir)[source]¶
Run a cclib population analysis.
- Parameters:
cclib_obj (Any) – The cclib object to run the population analysis on.
method (str) – The population analysis method to use.
cube_file (Path | str) – The path to the cube file to use for the population analysis. Needed only for Bader, DDEC6, and Hirshfeld
proatom_dir (Path | str) – The path to the proatom directory to use for the population analysis. Needed only for DDEC6 and Hirshfeld.
- Return type: