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the entire directory
only in Source_Code/Chemistry
Description
Top
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Computers
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Programming
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Languages
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Fortran
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Source Code
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Chemistry
(24)
See also:
Computers: Programming: Languages: Fortran: Source Code: Physics
(72)
Science: Chemistry: Computational
(98)
Science: Chemistry: Software
(176)
Angular Momentum Coupling Coefficients
 Fortran 90 code by Paul Stevenson.
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 (frequencydependent) electric properties, and for studies of molecular potential energy surfaces, both for static and dynamical investigations.
DelPhi
 Computes numerical solutions to the PoissonBoltzmann 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.
Dirac
 Fortran (and a bit of C) code for relativistic molecular calculations based on the DiracCoulomb Hamiltonian. Free for academic use.
Fast NewtonRaphson Torsion Angle Minimizer (FANTOM)
 Calculates lowenergy 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.
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 ManyBody Perturbation Theory (GW, BetheSalpether).
General Atomic and Molecular Electronic Structure System (GAMESS)
 General abinitio quantum chemistry package.
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.
MOLPRO
 Abinitio 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]
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.
Oak Ridge Thermal Ellipsoid Plot (ORTEP)
 Fortran 77 program for drawing crystal structure illustrations. Ballandstick type illustrations of a quality suitable for publication are produced with either spheres or thermalmotion 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.
Quantum Chemistry
 Codes by Kieran Lim for chemical dynamics, a vibrationally adiabatic impulsive dissociation model, Huckel orbital theory, calculation of gaskinetic 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 HartreeFock 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.
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 objectoriented language created by the authors of the package.
WIEN 2k
 Fortran 90 code to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the fullpotential (linearized) augmented planewave ((L)APW) + local orbitals (lo) method, among the most accurate schemes for band structure calculations. [Commercial]
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Last update: September 17, 2014 at 11:45:45 UTC 
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