Directory of Chemistry Resources

Home > Computers > Programming > Languages > Fortran > Source Code > Chemistry

Fortran codes to do chemistry calculations.

Resources in This Category

• Angular Momentum Coupling Coefficients

  http://personal.ph.surrey.ac.uk/~phs3ps/anglib.f90
  Fortran 90 code by Paul Stevenson.

• Computational Chemistry List: Fortran codes

  http://www.ccl.net/cca/software/SOURCES/FORTRAN/index.shtml
  Archive of Fortran codes.

• Dalton Quantum Chemistry Program

  http://www.kjemi.uio.no/software/dalton/dalton.html
  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

  http://wiki.c2b2.columbia.edu/honiglab_public/index.php/Software: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

  http://dirac.chem.sdu.dk/
  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

  http://www.cchem.berkeley.edu/jsngrp/fortran.html
  By John Newman.

• FSatom

  http://www.tddft.org/fsatom/programs.php
  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)

  http://www.msg.ameslab.gov/GAMESS/GAMESS.html
  General ab-initio quantum chemistry package.

• Graphatom

  http://www.wfu.edu/~natalie/s04phy345/graphatominfo.html
  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

  http://www.molpro.net/
  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)

  http://www.chem.wisc.edu/~nbo5/
  Fortran 77 program to compute charges, bond types, hybrid directions, resonance weights, bond orders and other familiar valence descriptors. [Commercial]

• NWChem

  http://www.nwchem-sw.org/
  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

  http://home.iitk.ac.in/~nsath/potentials.html
  By N. Sathyamurthy.

• Projector Augmented Wave (PAW)

  http://www.wfu.edu/~natalie/papers/pwpaw/man.html
  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

  http://www.deakin.edu.au/~lim/programs.html
  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

  http://www.csm.ornl.gov/comp_chemistry/ChemText.html
  Fortran code and documentation from the textbook by Jack Simons and Jeff Nichols.

• Simple Hartree-Fock example

  http://personal.ph.surrey.ac.uk/~phs3ps/simple-hf.html
  By Paul Stevenson, in Fortran 90.

• TINKER Molecular Modeling Package

  http://dasher.wustl.edu/tinker/
  Complete and general package for molecular mechanics and dynamics, with some special features for biopolymers.

• Tonto

  http://www.theochem.uwa.edu.au/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

  http://www.wien2k.at/
  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]

Related Categories

• Home > Computers > Programming > Languages > Fortran > Source Code > Physics
• Home > Science > Chemistry > Computational
• Home > Science > Chemistry > Software

 

Home > Computers > Programming > Languages > Fortran > Source Code > Chemistry

 

---

 

Thanks to DMOZ, which built a great web directory for nearly two decades and freely shared it with the web. About us