Total energy broken for ZORA enabled runs

dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method

GNU Lesser General Public License v3.0

25 stars 19 forks source link

Open vanderhe opened 1 year ago

vanderhe commented 1 year ago

In case of ZORA relativistics, the calculated and printed total energy is wrong. Does not affect SK-file generation though.