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
Open source stochastic quantum chemistry
Computational library for chemical thermodynamics and phase equilibrium calculation. Multiphysics and standalone estimations of chemical state and constitutive and transport properties.
Set of quantum chemistry programs and libraries
The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.
UCLCHEM - A gas-grain chemical code for Astrochemistry.
The KPP kinetic preprocessor is a software tool that assists the computer simulation of chemical kinetic systems
Quantum machine learning (QML) molecular representations and core functions
A fortran package and library for continuum embedding calculations in materials and molecules
RPMD and rate constant calculations on black-box potential energy surfaces
eXternal OPTimizer for quantum chemistry
The Surface Assessment via Grid Evaluation (SuAVE) software was developed to account for the effect of curvature in the calculations of structural properties of chemical interfaces regardless of chemical composition, asymmetry, and level of atom coarseness.
The LoadBalancedChemistryModel is derived from DLBFoam (https://github.com/Aalto-CFD/DLBFoam), and integrates the recently developed CKJac (for more details in https://www.sciencedirect.com/science/article/abs/pii/S0010218024004978) chemistry model for computational speedup.
DynEMol: tools for studying Excited State Dynamics of Electrons in Molecules
Hartree-Fock program as showed by Szabo and Ostlund in Modern Quantum Chemistry
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.