aoterodelaroza / refdataLinks
Benchmark data for density-functional theory method development.
☆18Updated 2 months ago
Alternatives and similar repositories for refdata
Users that are interested in refdata are comparing it to the libraries listed below
Sorting:
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- Many-body dispersion library☆59Updated 3 months ago
- Tight Binding Machine Learning Toolkit☆45Updated 2 months ago
- ASE density-functional tight-binding calculator☆68Updated last year
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- GPU-accelerated coupled cluster with density fitting☆17Updated 7 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆45Updated 9 months ago
- ☆23Updated 6 years ago
- Geometrical Counter-Poise Correction☆13Updated last year
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 3 years ago
- ☆39Updated 6 years ago
- Tracking citations of atomistic simulation engines☆27Updated this week
- optking: A molecular geometry optimization program☆26Updated 5 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Updated 6 years ago
- C++ and Python library for Polarizable Embedding☆22Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- ☆30Updated 5 years ago
- Automatic MR based on PySCF☆16Updated 2 weeks ago
- Kohn-Sham Python-based inversion Evaluation Software☆16Updated 4 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 11 months ago
- Fast continuum solvation based on domain decomposition☆26Updated 3 months ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated 3 weeks ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- Numerical integration grid for molecules.☆50Updated last week
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆31Updated last month
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago