Just for GitHub, to get DOI. Otherwise the same, as before: First public release. The version 1.0.0 is still far from being ideal. However tested with FireballTG, FHI-aims and CP2K. GUI should be also working. Still missing: d vs d orbitalsunderstanding problem of lower d orbital ratio for the FePc calculation, after revision of the code automatic rescaling, due to different elements/electrostatics And plenty of more probably. The title and description of this software/code correspond with the situation when the software metadata was imported to ACRIS. The most recent version of metadata is available in the original repository.

2022