MRChemSoft / mrchemLinks
MultiResolution Chemistry
☆34Updated this week
Alternatives and similar repositories for mrchem
Users that are interested in mrchem are comparing it to the libraries listed below
Sorting:
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆36Updated last week
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated 2 months ago
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- Library for local orbital scaling correction (LOSC).☆16Updated last year
- optking: A molecular geometry optimization program☆23Updated 3 weeks ago
- Donostia Natural Orbital Functional Software☆20Updated 2 weeks ago
- Open Source Exascale Quantum Chemistry Software☆28Updated this week
- Many-body dispersion library☆56Updated 11 months ago
- A modern C++ library for high-performance configuration interaction methods☆18Updated 2 months ago
- Reusable DFT Grids for the Masses☆16Updated last week
- A fast domain decomposition based implementation of the COSMO solvation model☆15Updated 5 years ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆22Updated last month
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆18Updated last month
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆50Updated this week
- TREX I/O library☆60Updated last week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆54Updated 2 months ago
- Hartree-Fock Python☆18Updated 2 years ago
- ☆21Updated this week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated 2 weeks ago
- C++ and Python library for Polarizable Embedding☆22Updated last month
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated 2 months ago
- Open Orbital Optimizer☆27Updated last month
- Developer repository for the LATTE code☆46Updated 5 months ago
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- Resources for teaching quantum chemistry courses in Bonn☆41Updated last month
- QMC=Chem version 2☆19Updated 2 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆31Updated 2 years ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Updated 2 years ago