DFT-D4

All

11 repositories

dftd4-feedstock
Public
A conda-smithy repository for dftd4.
Shell
•
BSD 3-Clause "New" or "Revised" License
•6•0•0•0•Updated Nov 22, 2024Nov 22, 2024
dftd4
Public
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
computational-chemistry quantum-chemistry ase pyscf dispersion-correction qcschema fortran-package-manager
Fortran
•
GNU Lesser General Public License v3.0
•49•166•13•0•Updated Nov 20, 2024Nov 20, 2024
tad-dftd4
Public
PyTorch Autodiff DFT-D4 Implementation.
automatic-differentiation pytorch quantum-chemistry dispersion-correction
Python
•
Apache License 2.0
•4•14•0•0•Updated Oct 29, 2024Oct 29, 2024
cpp-d4
Public
C++ port of DFT-D4
quantum-chemistry dispersion-correction
C++
•
GNU Lesser General Public License v3.0
•9•7•1•1•Updated Sep 29, 2024Sep 29, 2024
dftd4-fitset
Public
Benchmark sets used in the parametrisation of the DFT-D4 method
TeX
•2•2•0•0•Updated Mar 31, 2023Mar 31, 2023
dftd4-fit
Public
Driver to combine dftd4 and minpack/nlopt for damping parameter optimization
nlopt damping-parameters minpack dispersion-correction dftd4
Fortran
•
GNU Lesser General Public License v3.0
•2•4•0•0•Updated Mar 30, 2023Mar 30, 2023
dftd4-python-feedstock
Public
A conda-smithy repository for dftd4-python.
BSD 3-Clause "New" or "Revised" License
•3•1•0•0•Updated Jan 22, 2022Jan 22, 2022
.github
Public
Common resources for dftd4 organization
0•0•0•0•Updated Nov 12, 2021Nov 12, 2021
dftd4-fitdata
Public
Awk
•1•2•0•0•Updated Nov 7, 2021Nov 7, 2021
dftd4_vasp
Public archive
dftd4 interface for the VASP quantum chemistry code.
Fortran
•
MIT License
•1•3•3•0•Updated Oct 6, 2021Oct 6, 2021
dftd4-artwork
Public
Artwork created for DFT-D4
artwork dispersion-correction
Creative Commons Attribution Share Alike 4.0 International
•0•2•0•0•Updated Feb 28, 2021Feb 28, 2021