| [CP2K](https://www.cp2k.org/) | CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials. |
| [DFT-D4](https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dftd4) | Generally Applicable Atomic-Charge Dependent London Dispersion Correction. |
| [dftd3-lib](https://github.com/dftbplus/dftd3-lib) | This is a repackaged version of the DFTD3 program by S. Grimme and his coworkers. The original program (V3.1 Rev 1) was downloaded at 2016-04-03. It has been converted to free format and encapsulated into modules. |
| [dftd4](https://dftd4.readthedocs.io) | The dftd4 project provides an implementation of the generally applicable, charge dependent London-dispersion correction, termed DFT-D4. |
| [GPAW](https://wiki.fysik.dtu.dk/gpaw/) | GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or atom-centered basis-functions. |
| [GPAW-setups](https://wiki.fysik.dtu.dk/gpaw/) | PAW setup for the GPAW Density Functional Theory package. Users can install setups manually using 'gpaw install-data' or use setups from this package. The versions of GPAW and GPAW-setups can be intermixed. |
| [libcint](https://github.com/sunqm/libcint) | libcint is an open source library for analytical Gaussian integrals. |
| [libGridXC](https://launchpad.net/libgridxc) | A library to compute the exchange and correlation energy and potential in spherical (i.e. an atom) or periodic systems. It is based on SiestaXC. |
| [Libint](https://github.com/evaleev/libint) | Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory. |
| [libxc](https://www.tddft.org/programs/libxc) | Libxc is a library of exchange-correlation functionals for density-functional theory. The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals. |
| [mctc-lib](https://grimme-lab.github.io/mctc-lib) | Common tool chain for working with molecular structure data in various applications. This library provides a unified way to perform operations on molecular structure data, like reading and writing to common geometry file formats. |
| [Molden](http://www.cmbi.ru.nl/molden/) | Molden is a package for displaying Molecular Density from the Ab Initio packages GAMESS-UK, GAMESS-US and GAUSSIAN and the Semi-Empirical packages Mopac/Ampac |
| [Molpro](https://www.molpro.net) | Molpro is a local_complete system of ab initio programs for molecular electronic structure calculations. |
| [mstore](https://github.com/grimme-lab/mstore) | Molecular structure store for testing |
| [multicharge](https://github.com/grimme-lab/multicharge) | Electronegativity equilibration model for atomic partial charges. |
| [NWChem](https://nwchemgit.github.io/) | NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties and relativity. |
| [OpenBabel](https://openbabel.org) | Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. |
| [OpenMolcas](https://gitlab.com/Molcas/OpenMolcas) | OpenMolcas is a quantum chemistry software package |
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@@ -204,6 +208,7 @@
| [ICU](https://icu-project.org/) | ICU is a mature, widely used set of C/C++ and Java libraries providing Unicode and Globalization support for software applications. |
| [IOTK](https://github.com/QEF/iotk/tree/master/iotk) | The input/output tool kit (IOTK) is a Fortran90 library intended to provide a simplified access to tagged files formatted using some specific rule. |
| [jemalloc](http://jemalloc.net) | jemalloc is a general purpose malloc(3) implementation that emphasizes fragmentation avoidance and scalable concurrency support. |
| [json-fortran](https://github.com/jacobwilliams/json-fortran) | JSON-Fortran: A Modern Fortran JSON API |
| [JsonCpp](https://open-source-parsers.github.io/jsoncpp-docs/doxygen/index.html) | JsonCpp is a C++ library that allows manipulating JSON values, including serialization and deserialization to and from strings. It can also preserve existing comment in unserialization/serialization steps, making it a convenient format to store user input files. |
| [libdrm](https://dri.freedesktop.org) | Direct Rendering Manager runtime library. |
| [libepoxy](https://github.com/anholt/libepoxy) | Epoxy is a library for handling OpenGL function pointer management for you |
