Probe-Particle/PPSTM: PPSTM-v1.0.0



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.
Koska saatavilla2022

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