marcelmbn
Computational chemist in the @grimme-lab working on SQM and DFT method development.
@grimme-labBonn
Pinned Repositories
MindlessGen
Mindless molecule generator in a Python package.
PubGrep
Simple script (implemented in Python and Bash) using the PUG REST API to automatically get compounds and compound information from the PubChem database, based on readily available input data.
qvSZP
Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.
wB97X-3c
Now obsolete since 0RCA6: Fortran script for setting up a ωB97X-3c calculation with ORCA.
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
MindlessGen
Mindless molecule generator in a Python package.
marcelmbn's Repositories
marcelmbn/GetRandomPCMol
Obtain random PubChem molecules and post-process them if necessary.
marcelmbn/ac-bo-hackathon.github.io
marcelmbn/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.
marcelmbn/dftd4-fitset
Benchmark sets used in the parametrisation of the DFT-D4 method
marcelmbn/mctc-lib
Modular computation tool chain library
marcelmbn/MindlessGen
Mindless molecule generator in a Python package.
marcelmbn/ORCA_2JSON_reader
marcelmbn/ORCAbasissets
Reads a basis set in the typical ORCA format und prints it in another format.
marcelmbn/ParamColor
Color-based comparison of atom parameters for novel tight-binding models.
marcelmbn/qc2-teaching
Resources for teaching quantum chemistry courses in Bonn
marcelmbn/smi2xyz
Conversion of SMILES to xyz
marcelmbn/tblite
Light-weight tight-binding framework
marcelmbn/xtb
Semiempirical Extended Tight-Binding Program Package
marcelmbn/multicharge
Electronegativity equilibration model for atomic partial charges
marcelmbn/ORCAref
Calculate g-xTB references with ORCA and emulate TURBOMOLE output.
marcelmbn/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.
marcelmbn/randommolecules
Get random molecules via a simple Python script.