llnl / inqLinks
This is a mirror. Please check our main website on gitlab.
☆29Updated 2 weeks ago
Alternatives and similar repositories for inq
Users that are interested in inq are comparing it to the libraries listed below
Sorting:
- ☆30Updated 5 years ago
- Library for Green’s function based electronic structure theory calculations☆28Updated 2 months ago
- Finite element methods for electronic structure calculations on small systems☆42Updated 3 months ago
- 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
- Open Source Exascale Quantum Chemistry Software☆30Updated 2 months ago
- Code generator for simint vectorized integrals☆29Updated 2 years ago
- Set of quantum chemistry programs and libraries☆44Updated 5 years ago
- optking: A molecular geometry optimization program☆26Updated 5 months ago
- Electronegativity equilibration model for atomic partial charges☆22Updated 2 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated this week
- An API for the Polarizable Continuum Model☆36Updated 2 years 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
- Library for local orbital scaling correction (LOSC).☆17Updated last year
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆28Updated 2 months ago
- Numerical integration grid for molecules.☆50Updated 5 months ago
- MPI parallelization for PySCF☆34Updated last year
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆79Updated last week
- MultiResolution Chemistry☆40Updated this week
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆18Updated last month
- C++ and Python library for Polarizable Embedding☆22Updated last month
- 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
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated last month
- Wave-function analysis tool library☆28Updated last year
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- ERKALE -- HF/DFT from Hel☆52Updated last week
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated 2 years ago
- Efficient and easy to use fortran implementation of the Ewald summation method☆19Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Updated 2 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆56Updated 3 weeks ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆85Updated last year