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xtb Public
Forked from grimme-lab/xtbSemiempirical Extended Tight-Binding Program Package
Fortran GNU Lesser General Public License v3.0 UpdatedJun 8, 2025 -
CPCM-X Public
Forked from grimme-lab/CPCM-XExtended conductor-like polarizable continuum solvation model
Fortran GNU Lesser General Public License v3.0 UpdatedJun 6, 2025 -
mctc-lib Public
Forked from grimme-lab/mctc-libModular computation tool chain library
Fortran Apache License 2.0 UpdatedMay 6, 2025 -
multicharge Public
Forked from grimme-lab/multichargeElectronegativity equilibration model for atomic partial charges
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tblite Public
Forked from tblite/tbliteLight-weight tight-binding framework
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dftd4 Public
Forked from dftd4/dftd4Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Fortran GNU Lesser General Public License v3.0 UpdatedApr 23, 2025 -
simple-dftd3 Public
Forked from dftd3/simple-dftd3Library first implementation of the D3 dispersion correction
Fortran GNU Lesser General Public License v3.0 UpdatedApr 8, 2025 -
numsa Public
Forked from grimme-lab/numsaSolvent accessible surface area calculation
Fortran GNU Lesser General Public License v3.0 UpdatedMar 12, 2025 -
ORCAref Public
Forked from marcelmbn/ORCArefCalculate g-xTB references with ORCA and emulate TURBOMOLE output.
Python GNU General Public License v3.0 UpdatedOct 29, 2024 -
dftbplus Public
Forked from awvwgk/dftbplusDFTB+ general package for performing fast atomistic simulations
Fortran Other UpdatedAug 6, 2024 -
ORCAbasissets Public
Forked from marcelmbn/ORCAbasissetsReads a basis set in the typical ORCA format und prints it in another format.
Python UpdatedJul 23, 2024 -
libcint Public
Forked from sunqm/libcintgeneral GTO integrals for quantum chemistry
C Apache License 2.0 UpdatedJun 24, 2024 -
mstore Public
Forked from grimme-lab/mstoreMolecular structure store for testing
Fortran Apache License 2.0 UpdatedJun 13, 2024