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Assisted Model Building with Energy Refinement (AMBER)
Package of molecular simulation programs in Fortran 77 and C, distributed subject to a licensing agreement.
Fast Newton-Raphson Torsion Angle Minimizer (FANTOM)
Calculates low-energy conformations of polypeptides and proteins, compatible with distance and dihedral angle constraints obtained typically from NMR experiments. Free for academics.
TINKER Molecular Modeling Package
Complete and general package for molecular mechanics and dynamics, with some special features for biopolymers.
Computational Chemistry
ICON-EDiT is a program package that performs extended-Hückel molecular orbital and oscillator strength calculations on molecules. The complete program package can be downloaded, along with examples and a manual. BICON-CEDiT performs extended-Hückel crystal orbital and oscillator strength calculations on solids. The complete program package can be downloaded, along with examples a manual, and k-point sets.
Dirac
Fortran (and a bit of C) code for relativistic molecular calculations based on the Dirac-Coulomb Hamiltonian. Free for academic use.
Potential Energy Surfaces
By N. Sathyamurthy.
Potential Energy Surfaces
by David Cappelletti.
WavePacket
Fortran 90 program by Burkhard Schmidt and collaborators to study quantum-mechanical and quantum-classical wavepacket propagation.
Angular Momentum Coupling Coefficients
Fortran 90 code by Paul Stevenson.
Simple Hartree-Fock example
By Paul Stevenson, in Fortran 90.
DelPhi
Computes numerical solutions to the Poisson-Boltzmann equation (both linear and nonlinear form) for molecules of arbitrary shape and charge distribution.
Software for Mathematical Methods in Chemical Engineering
Codes from course by Eduardo Gómez Maqueo for studying the dependence of the solution of an equation on a parameter, ODE integration by Michelsen's method, COLSYS (spline collocation at Gaussian points using a B-spline basis), finite differences (Numerov's methods), orthogonal collocation, and finite elements.
GDMA
Fortran 90 program by Andy Stone to carry out Distributed Multipole Analysis of wavefunctions calculated by the Gaussian system of programs, using the formatted checkpoint files that they produce. The result is a set of multipole moments at sites defined by the user (usually at the positions of the atomic nuclei) which, given an accurate wavefunction, provide an accurate description of the electrostatic field of the molecule. It is very fast, typically requiring only a few seconds of cpu time.
FORTRAN Programs for the Simulation of Electrochemical Systems
By John Newman.
Computational Chemistry List: Fortran codes
Archive of Fortran codes.
Combustion Simulation
Links to MECHMOD, software aid to the development of reaction mechanisms, and KINAL/KINALC, programs for the simulation and analysis of general mass action kinetics reaction mechanisms.
Natural Bond Orbital (NBO)
Fortran 77 program to compute charges, bond types, hybrid directions, resonance weights, bond orders and other familiar valence descriptors. [Commercial]
Gemini
F (Fortran 95 subset) program by Bob Charity to calculate the decay of a compound nucleus via the statistical model.
Sheila
Fortran 77 program to calculate the kinematics for complex fragments emitted in fusion-like reactions.
Quantum Mechanics in Chemistry
Fortran code and documentation from the textbook by Jack Simons and Jeff Nichols.
Quantum Chemisty
Codes by Kieran Lim for chemical dynamics, a vibrationally adiabatic impulsive dissociation model, Huckel orbital theory, calculation of gas-kinetic collision rate coefficients, and Monte Carlo quasiclassical trajectory simulation.
NWChem
Computes the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations. In order to obtain NWChem, you must be a permanent faculty or staff member of the facility or institution you are associated with.
Gaussian 03
Predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures. [Commercial]
PHASES
Package of Fortran 77 programs to compute phase angles for diffraction data from macromolecular crystals.
Dalton Quantum Chemistry Program
Calculates molecular properties with SCF, MP2, MCSCF or CC wave functions. The strengths of the program are mainly in the areas of magnetic and (frequency-dependent) electric properties, and for studies of molecular potential energy surfaces, both for static and dynamical investigations.
MOLPRO
Ab-initio Fortran 90 programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles.
General Atomic and Molecular Electronic Structure System (GAMESS)
General ab-initio quantum chemistry package.
Oak Ridge Thermal Ellipsoid Plot (ORTEP)
Fortran 77 program for drawing crystal structure illustrations. Ball-and-stick type illustrations of a quality suitable for publication are produced with either spheres or thermal-motion probability ellipsoids, derived from anisotropic temperature factor parameters, on the atomic sites. The program also produces stereoscopic pairs of illustrations which aid in the visualization of complex arrangements of atoms and their correlated thermal motion patterns.
Quantum Chemistry Program Exchange
Most programs are in Fortran.
FSatom
Links to free software, primarily Fortran, for atomic scale simulations, including the topics of Molecular Dynamics/Force Fields, Tight binding, Quantum Chemistry: Hartree Fock/MP/CC/CI, Density Functional Pseudopotential/Pseudoprojector generators, Quantum Monte Carlo, and Many-Body Perturbation Theory (GW, Bethe-Salpether).
Tonto
Free package for doing theoretical chemistry calculations. Fortran 95 source files and the "foo" files used to generate them are provided. Foo is an object-oriented language created by the authors of the package.
Potential Energy Surfaces
By the research group of Professor George Schatz.
Projector Augmented Wave (PAW)
The program atompaw generates projector and basis functions which are needed for performing electronic structure calculations based on the projector augmented wave (PAW) method. The pwpaw code is a plane wave implementation of the PAW method developed by Blochl for electronic structure calculations within the framework of density functional theory. By Natalie Holzwarth.
Graphatom
Fortran 90 program by Natalie Holzwarth to calculate the electronic energy and density for an atom using density functional theory. For a specified atomic configuration, the optimal electronic wavefunctions are calculated numerically. Designed for student use.
WIEN 2k
Fortran 90 code to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, among the most accurate schemes for band structure calculations. [Commercial]
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