LLNL / inq
This is a mirror. Please check our main website on gitlab.
☆27Updated last month
Alternatives and similar repositories for inq:
Users that are interested in inq are comparing it to the libraries listed below
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- C++ and Python library for Polarizable Embedding☆22Updated 6 months ago
- An API for the Polarizable Continuum Model☆33Updated last year
- ☆31Updated 4 years ago
- Finite element methods for electronic structure calculations on small systems☆35Updated last week
- Electronegativity equilibration model for atomic partial charges☆15Updated last week
- optking: A molecular geometry optimization program☆23Updated last month
- Reusable DFT Grids for the Masses☆15Updated last year
- Open Source Exascale Computational Chemistry Software☆25Updated last month
- Fast computation of a gaussian and its derivative on a grid.☆30Updated 10 months ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated this week
- MultiResolution Chemistry☆31Updated last month
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆30Updated 5 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆44Updated 5 months ago
- Set of quantum chemistry programs and libraries☆44Updated 4 years ago
- A modular electronic structure theory code☆21Updated 6 years ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 3 years ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆33Updated 3 weeks ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆20Updated 8 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated 3 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated 3 weeks ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 4 months ago
- Library for Green’s function based electronic structure theory calculations☆23Updated last week
- Efficient and easy to use fortran implementation of the Ewald summation method☆13Updated last year
- A modern C++ library for high-performance configuration interaction methods☆16Updated last week
- TREX I/O library☆49Updated 2 months ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week