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Computers: Programming: Languages: Fortran: Source Code: Physics
Science: Chemistry: Computational
Science: Chemistry: Software
Angular Momentum Coupling Coefficients
- Fortran 90 code by Paul Stevenson.
- 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.
Computational Chemistry List: Fortran codes
- Archive of Fortran codes.
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.
- Computes numerical solutions to the Poisson-Boltzmann equation (both linear and nonlinear form) for molecules of arbitrary shape and charge distribution. Includes documentation, examples, and references. Source code may be requested via a form.
- Fortran (and a bit of C) code for relativistic molecular calculations based on the Dirac-Coulomb Hamiltonian. Free for academic use.
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.
FORTRAN Programs for the Simulation of Electrochemical Systems
- By John Newman.
- 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).
General Atomic and Molecular Electronic Structure System (GAMESS)
- General ab-initio quantum chemistry package.
- 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.
- Open source, general purpose molecular dynamics code, written in Fortran 77, for simulating mixtures of either rigid or flexible molecules, interacting by a force field consisting of Lennard-Jones, electrostatic, covalent bonds, angles, and torsion angle potentials. Includes downloads, documentation, and examples.
- Ab-initio Fortran 90 programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles.
Natural Bond Orbital (NBO)
- Fortran 77 program to compute charges, bond types, hybrid directions, resonance weights, bond orders and other familiar valence descriptors. [Commercial]
- 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.
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.
Potential Energy Surfaces
- By N. Sathyamurthy.
Potential Energy Surfaces
- by David Cappelletti.
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.
- 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.
Quantum Mechanics in Chemistry
- Fortran code and documentation from the textbook by Jack Simons and Jeff Nichols.
Simple Hartree-Fock example
- By Paul Stevenson, in Fortran 90.
TINKER Molecular Modeling Package
- Complete and general package for molecular mechanics and dynamics, with some special features for biopolymers.
- 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.
- 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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