Chemistry is a branch of natural science that studies substances, their structure, properties, and reactions when they combine or separate. It plays a crucial role in understanding the composition of matter and its transformations. Chemistry can be divided into several sub-disciplines including organic chemistry, inorganic chemistry, physical chemistry, analytical chemistry, and biochemistry. These areas explore everything from the synthesis of new molecules to the chemical processes happening within living organisms.
NWChem: Open Source High-Performance Computational Chemistry
Quantum Package : a programming environment for wave function methods
Set of quantum chemistry programs and libraries
Computational library for chemical thermodynamics and phase equilibrium calculation. Multiphysics and standalone estimations of chemical state and constitutive and transport properties.
UCLCHEM - A gas-grain chemical code for Astrochemistry.
Open source stochastic quantum chemistry
The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.
The KPP kinetic preprocessor is a software tool that assists the computer simulation of chemical kinetic systems
A fortran package and library for continuum embedding calculations in materials and molecules
DynEMol: tools for studying Excited State Dynamics of Electrons in Molecules
Thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques applied to the Bragg–Williams Hamiltonian
Quantum machine learning (QML) molecular representations and core functions
A FORTRAN library to numerically calculate the Boys function
QD-NEVPT2 program originally by Angeli, Cimiraglia and Malrieu with QCMaquis DMRG, Cholesky decomposition of integrals and OpenMOLCAS interface support. To be installed and run from OpenMolcas.
eXternal OPTimizer for quantum chemistry
Code for applying symmetry-adapted Gaussian process regression (SA-GPR) models to predict tensor properties of materials and molecules
Hartree-Fock program as showed by Szabo and Ostlund in Modern Quantum Chemistry