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 last month
- TREX I/O library☆64Updated this week
- Many-body dispersion library☆59Updated 3 months ago
- 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.☆57Updated 3 weeks ago
- MultiResolution Chemistry☆40Updated this week
- optking: A molecular geometry optimization program☆26Updated 5 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- ASE density-functional tight-binding calculator☆68Updated last year
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Updated 11 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆46Updated this week
- Developer repository for the LATTE code☆48Updated 4 months ago
- ☆48Updated last week
- adcc: Seamlessly connect your program to ADC☆38Updated this week
- molecular point group symmetry lib☆89Updated last year
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆22Updated 5 months ago
- C++ and Python library for Polarizable Embedding☆22Updated last month
- ☆60Updated 7 months ago
- Code generator for simint vectorized integrals☆29Updated 2 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 3 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆45Updated 9 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆79Updated 2 weeks ago
- Open Source Exascale Quantum Chemistry Software☆30Updated this week
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆55Updated this week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆36Updated 3 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆40Updated 6 years ago
- Open Orbital Optimizer☆33Updated last week
- Reusable DFT Grids for the Masses☆19Updated 4 months ago