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Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry.Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods.
Free open source: ms-2.de: OpenMM: No No Yes Yes Yes Yes No Yes Yes High Performance MD, highly flexible, Python scriptable Free open source MIT: OpenMM: Orac: No No Yes Yes No Yes No Yes No Molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomic level Free open source: Orac download page ...
List of free analog and digital electronic circuit simulators, available for Windows, macOS, Linux, and comparing against UC Berkeley SPICE.The following table is split into two groups based on whether it has a graphical visual interface or not.
Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT). [1] ADF was first developed in the early seventies by the group of E. J. Baerends from the Vrije Universiteit in Amsterdam, and by the group of T. Ziegler from the University of Calgary.
Ascalaph Designer is a computer program for general purpose molecular modelling for molecular design and simulations. It provides a graphical environment for the common programs of quantum and classical molecular modelling ORCA, NWChem, Firefly, CP2K and MDynaMix [1]. [2]
Elmer - an open-source multiphysical simulation software for Windows/Mac/Linux. FlightGear - a free, open-source atmospheric and orbital flight simulator with a flight dynamics engine (JSBSim) that is used in a 2015 NASA benchmark [ 1 ] to judge new simulation code to space industry standards.
CP2K is a freely available quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
DWSIM is an open-source CAPE-OPEN compliant chemical process simulator for Windows, Linux and macOS.DWSIM is built on top of the Microsoft .NET and Mono Platforms and features a graphical user interface (GUI), advanced thermodynamics calculations, reactions support and petroleum characterization / hypothetical component generation tools.