llnl / inqLinks
This is a mirror. Please check our main website on gitlab.
☆29Updated this week
Alternatives and similar repositories for inq
Users that are interested in inq are comparing it to the libraries listed below
Sorting:
- Open Source Exascale Quantum Chemistry Software☆29Updated last month
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆55Updated last week
- Code generator for simint vectorized integrals☆29Updated 2 years ago
- Library for Green’s function based electronic structure theory calculations☆28Updated last month
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- Finite element methods for electronic structure calculations on small systems☆41Updated last month
- optking: A molecular geometry optimization program☆25Updated 4 months ago
- Numerical integration grid for molecules.☆50Updated 3 months 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
- ☆30Updated 5 years ago
- Set of quantum chemistry programs and libraries☆44Updated 5 years ago
- MPI parallelization for PySCF☆34Updated last year
- ERKALE -- HF/DFT from Hel☆52Updated 3 weeks ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 4 years ago
- MultiResolution Chemistry☆39Updated this week
- Algorithms for fast alignment of structures in finite and periodic systems.☆14Updated 3 years ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆54Updated last month
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆17Updated last week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆56Updated 2 months ago
- MolSSI Integral Reference Project☆26Updated 4 years ago
- Library for local orbital scaling correction (LOSC).☆17Updated last year
- Resources for teaching quantum chemistry courses in Bonn☆42Updated 4 months ago
- Library first implementation of the D3 dispersion correction☆75Updated 3 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated last week
- TREX I/O library☆62Updated this week
- Many-body dispersion library☆57Updated last month
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆84Updated last year
- Reusable DFT Grids for the Masses☆19Updated 3 months ago
- Electronegativity equilibration model for atomic partial charges☆21Updated last month
- Hartree-Fock C++ code☆34Updated last year