dftlibs / xcfunLinks
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
☆61Updated 3 years ago
Alternatives and similar repositories for xcfun
Users that are interested in xcfun are comparing it to the libraries listed below
Sorting:
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated 2 weeks ago
- Many-body dispersion library☆57Updated last month
- ERKALE -- HF/DFT from Hel☆52Updated last week
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆54Updated 3 weeks ago
- TREX I/O library☆61Updated 2 months ago
- optking: A molecular geometry optimization program☆25Updated 3 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- MultiResolution Chemistry☆38Updated last week
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆41Updated last week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆84Updated last year
- Numerical integration grid for molecules.☆50Updated 3 months ago
- adcc: Seamlessly connect your program to ADC☆38Updated 2 months ago
- Coupled-cluster package written in Python.☆46Updated 3 weeks ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆56Updated 2 months ago
- ☆60Updated 5 months ago
- Open Source Exascale Quantum Chemistry Software☆28Updated last month
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 5 years ago
- Reusable DFT Grids for the Masses☆19Updated 3 months ago
- Fast computation of a gaussian and its derivative on a grid.☆31Updated 2 months ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆54Updated last week
- C++ and Python library for Polarizable Embedding☆22Updated 2 weeks ago
- Code generator for simint vectorized integrals☆29Updated 2 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆99Updated 10 months ago
- MRH's research code☆25Updated this week
- ☆48Updated this week
- Python-based plane wave density functional theory code for educational purposes☆33Updated 8 months ago
- molecular point group symmetry lib☆89Updated last year
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆18Updated 3 months ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago