DFTBaby 0.1.0

DFTBaby is a software for electronic structure calculations based on longrange-corrected time-dependent tight-binding DFT (lc-TD-DFTB): http://dftbaby.chemie.uni-wuerzburg.de

Since it is also written in python, it is simply imported in the metafalcon package which makes the interface very fast and therefore suitable for large molecular systems.

DFTBaby is used, if the following information is provided in the meta-config.json file under the "molecular dynamics" keyword:

"interface": {
  "type": "dftbaby",
  "configure": {
    "charge": 0
  }

Additional keywords for DFTBaby can be specified, if a file dftbaby.cfg is included in the working directory. For example, use

[DFTBaby]
long_range_correction=0
verbose=0

to switch off the longrange correction and reduce the output.