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DFTB parametrizations

Various parameterization sets for the Density Functional Tight Binding (DFTB) method

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DFTB parametrizations

This repository contains various parameter sets, which can be used when doing DFTB calculations.

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3ob 3obPublic
DFTB parameter set for calculating biological and organic molecules using the DFTB3 model
9 4
matsci matsciPublic
DFTB parameter set providing a collection of some sets used for various problems in materials science
2
mio mioPublic
DFTB parameter set for calculating biological and organic molecules using the self-consistent charges (SCC) model.
1
.github .githubPublic
dftbparam organization repository
ob2 ob2Public
DFTB parameter set providing long range corrected parameterization for biological and organic molecules
pbc pbcPublic
DFTB parameter set for calculating solids and surfaces in the self-consistent charges (SCC) model

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Showing 10 of 25 repositories

perov Public
dftbparams/perov's past year of commit activity
0CC-BY-SA-4.0 3 0 1 Updated Feb 26, 2025
znorg Public
DFTB parameter set for calculating Zn bulk, ZnO bulk, ZnO surfaces and ZnO with organic molecules
dftbparams/znorg's past year of commit activity
0CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
trans3d Public
DFTB parameter set for calculating transition metal elements in biological systems
dftbparams/trans3d's past year of commit activity
0CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
tiorg Public
DFTB parameter set for calculating Ti bulk, TiO2 bulk, TiO2 surfaces, TiO2 with organic molecules
dftbparams/tiorg's past year of commit activity
0CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
siband Public
DFTB parameter set providing electronic parameters for accurate silicon and silicon dioxide band structures
dftbparams/siband's past year of commit activity
0CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
rare Public
DFTB parameter set for calculating rare earths with LDA+U
dftbparams/rare's past year of commit activity
0CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
ob2 Public
DFTB parameter set providing long range corrected parameterization for biological and organic molecules
dftbparams/ob2's past year of commit activity
0CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
miomod-nh Public
DFTB parameter set providing modified N-H parameters for mio (for better N-H binding energies)
dftbparams/miomod-nh's past year of commit activity
0CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
miomod-hh Public
DFTB parameter set providing modified H-H parameters for mio (for H2)
dftbparams/miomod-hh's past year of commit activity
0CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024
mio Public
DFTB parameter set for calculating biological and organic molecules using the self-consistent charges (SCC) model.
dftbparams/mio's past year of commit activity
1CC-BY-SA-4.0 0 0 0 Updated Dec 18, 2024

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