dftlibs / xcfunLinks
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
☆61Updated 2 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 this week
- TREX I/O library☆61Updated 2 months ago
- Many-body dispersion library☆56Updated 2 weeks ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆54Updated 4 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆84Updated last year
- optking: A molecular geometry optimization program☆25Updated 2 months ago
- ERKALE -- HF/DFT from Hel☆52Updated 3 weeks ago
- MultiResolution Chemistry☆36Updated 2 weeks ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆40Updated this week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- Coupled-cluster package written in Python.☆46Updated 3 weeks ago
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆18Updated 3 months ago
- adcc: Seamlessly connect your program to ADC☆38Updated last month
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆45Updated 2 years ago
- ☆60Updated 4 months ago
- Numerical integration grid for molecules.☆50Updated 2 months ago
- Library first implementation of the D3 dispersion correction☆73Updated 2 months ago
- Python-based plane wave density functional theory code for educational purposes☆33Updated 8 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 this week
- Open Orbital Optimizer☆29Updated 3 months ago
- ☆48Updated this week
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆33Updated 3 weeks ago
- Fast computation of a gaussian and its derivative on a grid.☆31Updated last month
- MRH's research code☆25Updated this week
- Reusable DFT Grids for the Masses☆19Updated 2 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆99Updated 9 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆39Updated 6 years ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- ASE density-functional tight-binding calculator☆66Updated 9 months ago