Fortran codes to do chemistry calculations.
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Sites 20
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 (frequency-dependent) electric properties, and for studies of molecular potential energy surfaces, both for static and dynamical investigations.
DelPhi
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.
Dirac
Fortran (and a bit of C) code for relativistic molecular calculations based on the Dirac-Coulomb Hamiltonian. Free for academic use.
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 Many-Body Perturbation Theory (GW, Bethe-Salpether).
General Atomic and Molecular Electronic Structure System (GAMESS)
General ab-initio 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
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]
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.
Potential Energy Surfaces
By N. Sathyamurthy.
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 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.
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.
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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Last update:
September 20, 2016 at 6:45:03 UTC