Generally Applicable Atomic-Charge Dependent London Dispersion Correction
☆21Sep 28, 2026Updated 2 weeks ago
Alternatives and similar repositories for dftd4
Users that are interested in dftd4 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Main repository for the CP-PAW code☆14Updated this week
- energetic sorting of conformer rotamer ensembles☆11Sep 12, 2022Updated 4 years ago
- ☆36Sep 24, 2026Updated 2 weeks ago
- Semiempirical Extended Tight-Binding Program Package☆850Updated this week
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Library first implementation of the D3 dispersion correction☆87Updated this week
- A CIF file finalizer for small molecule crystallography with as much automation as possible.☆22Oct 5, 2026Updated last week
- Notes on Electronic Structure Theory (CHEM532)☆26Feb 14, 2025Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆58Aug 14, 2026Updated last month
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆125Nov 4, 2025Updated 11 months ago
- ☆13Apr 11, 2019Updated 7 years ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆62Nov 30, 2022Updated 3 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 9 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 3 months ago
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated 4 months ago
- ☆39Sep 26, 2025Updated last year
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- Resources for teaching quantum chemistry courses in Bonn☆43Jul 20, 2026Updated 2 months ago
- Hartree-Fock-Bogoliubov solver for a generic interacting fermion Hamiltonian☆18Jan 16, 2021Updated 5 years ago
- A repository for quantum chemistry basis sets☆202Oct 6, 2026Updated last week
- Process-based Asynchronous Progress Model for MPI Communication☆11Jan 24, 2021Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Non-covalent index plots in molecular systems.☆22Sep 6, 2017Updated 9 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆102Dec 9, 2024Updated last year
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 6 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆25Oct 6, 2026Updated last week
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Jul 15, 2025Updated last year
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆47Updated this week
- A wrapper to run xtb inside Gaussian.☆30Aug 18, 2020Updated 6 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A Schema for Quantum Chemistry☆106Sep 16, 2026Updated 3 weeks ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆231Updated this week
- sTDA-xTB Hamiltonian for ground state☆26Aug 11, 2026Updated 2 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆74Oct 5, 2026Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 3 months ago
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆22Sep 15, 2026Updated 3 weeks ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago