DelPhi
- Computes numerical solutions to the Poisson-Boltzmann equation (both linear and nonlinear form) for molecules of arbitrary shape and charge distribution.
- http://wiki.c2b2.columbia.edu/honiglab_public/index.php/Software:DelPhi

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

Potential Energy Surfaces
- By the research group of Professor George Schatz.
- http://www.theory.northwestern.edu/schatz/codes/codes.html

Angular Momentum Coupling Coefficients
- Fortran 90 code by Paul Stevenson.
- http://personal.ph.surrey.ac.uk/~phs3ps/anglib.f90

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.
- http://bose.utmb.edu/fantom/fm_home.html

FORTRAN Programs for the Simulation of Electrochemical Systems
- By John Newman.
- http://www.cchem.berkeley.edu/jsngrp/fortran.html

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.
- http://www.emsl.pnl.gov/docs/nwchem/

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

PHASES
- Package of Fortran 77 programs to compute phase angles for diffraction data from macromolecular crystals.
- http://www.imsb.au.dk/~mok/phases/phases.html

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
- http://www.ornl.gov/sci/ortep/ortep.html

Dirac
- Fortran (and a bit of C) code for relativistic molecular calculations based on the Dirac-Coulomb Hamiltonian. Free for academic use.
- http://dirac.chem.sdu.dk/

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

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 wavefuncitions are calculated numerically. Designed for studen
- http://www.wfu.edu/~natalie/s04phy345/graphatominfo.html

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 ba
- http://www.wien2k.at/

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

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

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, Qu
- http://www.tddft.org/fsatom/programs.php

WavePacket
- Fortran 90 program by Burkhard Schmidt and collaborators to study quantum-mechanical and quantum-classical wavepacket propagation.
- http://page.mi.fu-berlin.de/~burkhard/WavePacket/

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
- http://www-stone.ch.cam.ac.uk/documentation/gdma/README.html

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
- http://wuche.wustl.edu/~egomez/Che515.html

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.
- http://www.chem.leeds.ac.uk/Combustion/Combustion.html

MOLPRO
- Ab-initio Fortran 90 programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles.
- http://www.molpro.net/

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

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 condi
- http://www.gaussian.com/g03.htm

Quantum MagiC
- Quantum Monte Carlo code, available on request, to solve the electronic, non-relativistic, clamped-nuclei Schrödinger equation. The current version performs variational Monte Carlo (VMC) and fixed-node diffusion Monte Carlo (DMC) computations of the ener
- http://www.cchem.berkeley.edu/~walgrp/

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

Quantum Chemistry Program Exchange
- Most programs are in Fortran.
- http://www.qcpe.indiana.edu/

General Atomic and Molecular Electronic Structure System (GAMESS)
- General ab-initio quantum chemistry package.
- http://www.msg.ameslab.gov/GAMESS/GAMESS.html

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

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

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 crys
- http://dcbwww.unibe.ch/groups/calzaferri/neu/compchem.html

Assisted Model Building with Energy Refinement (AMBER)
- Package of molecular simulation programs in Fortran 77 and C, distributed subject to a licensing agreement.
- http://amber.scripps.edu/