wavefunction91 / GauXCLinks
GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.
☆35Updated last month
Alternatives and similar repositories for GauXC
Users that are interested in GauXC are comparing it to the libraries listed below
Sorting:
- ☆20Updated last month
- Reusable DFT Grids for the Masses☆16Updated last year
- Open Source Exascale Computational Chemistry Software☆25Updated last week
- MultiResolution Chemistry☆33Updated 2 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated 2 weeks ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated this week
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆21Updated 3 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- A modern C++ library for high-performance configuration interaction methods☆16Updated last week
- TREX I/O library☆54Updated this week
- optking: A molecular geometry optimization program☆23Updated 5 months ago
- C++ and Python library for Polarizable Embedding☆22Updated 10 months ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated 3 weeks ago
- Numerical integration grid for molecules.☆50Updated 9 months ago
- ☆58Updated 2 weeks ago
- Many-body dispersion library☆55Updated 9 months ago
- An API for the Polarizable Continuum Model☆34Updated 2 years ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated 2 weeks ago
- An optimized libcint branch for X86 architecture☆29Updated 2 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆51Updated 9 months ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆28Updated 2 months ago
- Coupled-cluster package written in Python.☆41Updated last month
- Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.☆61Updated this week
- ERKALE -- HF/DFT from Hel☆50Updated last month
- Python-based plane wave density functional theory code for educational purposes☆30Updated 3 months ago
- Library for local orbital scaling correction (LOSC).☆16Updated last year
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆34Updated 2 months ago