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:

dict[str, Any] | None