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ac-bo-hackathon.github.io

acqm

For the parameterization of the EEQ model, we created a set of actinide structures called AcQM using the Architector. In total, the set contains 1283 actinide complexes.

dftd4-fitset

Benchmark sets used in the parametrisation of the DFT-D4 method

getrandompcmol

Obtain random PubChem molecules and post-process them if necessary.

mctc-lib

Modular computation tool chain library

multicharge

Electronegativity equilibration model for atomic partial charges

orca_2json_reader

orcabasissets

Reads a basis set in the typical ORCA format und prints it in another format.

paramcolor

Color-based comparison of atom parameters for novel tight-binding models.

pubgrep

Simple bash script using the PUG REST API to automatically get compounds and compound information from the PubChem database, based on readily available input data.

qc2-teaching

Resources for teaching quantum chemistry courses in Bonn

randommolecules

Get random molecules via a simple Python script.

smi2xyz

Conversion of SMILES to xyz

tblite

Light-weight tight-binding framework

xtb

Semiempirical Extended Tight-Binding Program Package