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
- TREX I/O library☆62Updated last week
- Many-body dispersion library☆57Updated last month
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆54Updated last month
- optking: A molecular geometry optimization program☆25Updated 4 months ago
- MultiResolution Chemistry☆39Updated last week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆84Updated last year
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- ERKALE -- HF/DFT from Hel☆52Updated last month
- ☆60Updated 5 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆41Updated 3 weeks ago
- Numerical integration grid for molecules.☆50Updated 4 months ago
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆19Updated 4 months ago
- Code generator for simint vectorized integrals☆29Updated 2 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 3 years ago
- Library first implementation of the D3 dispersion correction☆76Updated 4 months ago
- adcc: Seamlessly connect your program to ADC☆38Updated last week
- Reusable DFT Grids for the Masses☆19Updated 3 months ago
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- Open Orbital Optimizer☆32Updated last month
- MRH's research code☆25Updated this week
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- ☆48Updated this week
- Open source stochastic quantum chemistry☆76Updated last week
- Fast computation of a gaussian and its derivative on a grid.☆31Updated 3 months ago
- Coupled-cluster package written in Python.☆46Updated last month
- Open Source Exascale Quantum Chemistry Software☆29Updated last month
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 8 months ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago