| Directory > Computers > Programming > Languages > Fortran > Source Code > Chemistry Sheila
Fortran 77 program to calculate the kinematics for complex fragments emitted in fusion-like
reactions.
http://www.chemistry.wustl.edu/~rc/sheila
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Gemini
F (Fortran 95 subset) program by Bob Charity to calculate the decay of a compound nucleus via the
statistical model. A Fortran 77 version is at http://www.chemistry.wustl.edu/~rc/gemini_f77/ .
http://www.chemistry.wustl.edu/~rc/gemini/
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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 Blochl for electronic structure
calculations within the framework of density functional theory. By Natalie Holzwarth.
http://www.wfu.edu/~natalie/papers/pwpaw/man.html
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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
wavefuncitions are calculated numerically. Designed for student use.
http://www.wfu.edu/~natalie/s04phy345/graphatominfo.html
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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 band structure calculations. [Commercial]
http://www.wien2k.at/
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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/
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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/
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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, Quantum Monte Carlo, and Many-Body
Perturbation Theory (GW, Bethe-Salpether).
http://www.tddft.org/fsatom/programs.php
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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/
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Angular Momentum Coupling Coefficients
Fortran 90 code by Paul Stevenson.
http://www.ph.surrey.ac.uk/~phs3ps/anglib.f90
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Simple Hartree-Fock example
By Paul Stevenson, in Fortran 90.
http://www.ph.surrey.ac.uk/~phs3ps/simple-hf.html
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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 by the user (usually at the
positions of the atomic nuclei) which, given an accurate wavefunction, provide an accurate
description of the electrostatic field of the molecule. It is very fast, typically requiring only a
few seconds of cpu time.
http://www-stone.ch.cam.ac.uk/documentation/gdma/README.html
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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's methods), orthogonal
collocation, and finite elements.
http://wuche.wustl.edu/~egomez/Che515.html
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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
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Potential Energy Surfaces
By the research group of Professor George Schatz.
http://www.chem.northwestern.edu/~schatz/codes/codes.html
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Potential Energy Surfaces
by David Cappelletti.
http://leo.tech.ing.unipg.it/PES/
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MDynamix: A Molecular Dynamics Program
General purpose molecular dynamics Fortran 77 code for simulations of mixtures of either rigid or
flexible molecules, interacting by AMBER-like force field in a periodic rectangular cell. In the
case of flexible molecules the double time step algorithm is used.
http://www.fos.su.se/physical/sasha/md_prog.html
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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/
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TINKER Molecular Modeling Package
Complete and general package for molecular mechanics and dynamics, with some special features for
biopolymers.
http://dasher.wustl.edu/tinker/
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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 conditions, including both stable species
and compounds which are difficult or impossible to observe experimentally such as short-lived
intermediates and transition structures. [Commercial]
http://www.gaussian.com/g03.htm
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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 energy and other properties of atoms
and molecules.
http://www.cchem.berkeley.edu/~walgrp/
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PHOTO
Computes the total energy absorption cross section for the photodissociation of a diatomic molecule
using Time-Dependent Quantum Dynamics.
http://www.tlchm.bris.ac.uk/dynamics/photo.f
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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
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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.
http://www.emsl.pnl.gov/docs/nwchem/nwchem.htm
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Quantum Chemistry Program Exchange
Most programs are in Fortran.
http://www.qcpe.indiana.edu/
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General Atomic and Molecular Electronic Structure System (GAMESS)
General ab-initio quantum chemistry package.
http://www.msg.ameslab.gov/GAMESS/GAMESS.html
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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.
http://www.kjemi.uio.no/software/dalton/dalton.html
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Columbus
Performs general ab initio electronic structure calculations within the framework of MR-CISD and
related methods including size-extensivity corrections.
http://www.itc.univie.ac.at/~hans/Columbus/columbus_main.html
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Computational Chemistry List: Fortran codes
Archive of Fortran codes.
http://www.ccl.net/cca/software/SOURCES/FORTRAN/index.shtml
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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 crystal orbital and oscillator
strength calculations on solids. The complete program package can be downloaded, along with
examples a manual, and k-point sets.
http://dcbwww.unibe.ch/groups/calzaferri/neu/compchem.html
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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/
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