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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
Cam.ac.uk ~
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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/
Fu-berlin.de ~
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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, Q
http://www.tddft.org/fsatom/programs.php
Tddft.org ~
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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/
Uwa.edu.au ~
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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 b
http://www.wien2k.at/
Wien2k.at ~
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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 studen
http://www.wfu.edu/~natalie/s04phy345/graphatominfo.html
Wfu.edu ~
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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
Wfu.edu ~
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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/
Sdu.dk ~
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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
Ornl.gov ~
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