aoterodelaroza / refdataLinks
Benchmark data for density-functional theory method development.
☆15Updated last month
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☆23Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- An API for the Polarizable Continuum Model☆34Updated 2 years ago
- C++ and Python library for Polarizable Embedding☆22Updated last week
- Kohn-Sham Python-based inversion Evaluation Software☆14Updated 3 years ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- GMTKN test sets in python☆11Updated 3 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- GPU-accelerated coupled cluster with density fitting☆17Updated 7 years ago
- Many-body dispersion library☆56Updated 10 months ago
- optking: A molecular geometry optimization program☆23Updated last week
- A simple cube file viewer based on pythreejs☆24Updated last year
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- Automatic MR based on PySCF☆15Updated last month
- Tight Binding Machine Learning Toolkit☆43Updated last week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆53Updated last month
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆37Updated 4 months ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 2 years ago
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- Implementation of a machine learned density functional☆35Updated last year
- Numerical integration grid for molecules.☆50Updated 10 months ago
- adcc: Seamlessly connect your program to ADC☆37Updated 2 weeks ago
- Parallel implementation of the Effective Fragment Potential Method☆25Updated 3 years ago
- A modular electronic structure theory code☆21Updated 7 years ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 3 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆38Updated last week
- Geometrical Counter-Poise Correction☆11Updated 9 months ago
- ☆30Updated 5 years ago
- MPI parallelization for PySCF☆34Updated 9 months ago