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Directory Sites
Assisted Model Building with Energy Refinement (AMBER)
Package of molecular simulation programs in Fortran 77 and C, distributed subject to a licensing agreement.
amber.scripps.edu
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.
dcbwww.unibe.ch
Computational Chemistry List: Fortran codes
Archive of Fortran codes.
www.ccl.net
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.
www.kjemi.uio.no
General Atomic and Molecular Electronic Structure System (GAMESS)
General ab-initio quantum chemistry package.
www.msg.ameslab.gov
Quantum Chemistry Program Exchange
Most programs are in Fortran.
www.qcpe.indiana.edu
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.
www.deakin.edu.au
Computes the total energy absorption cross section for the photodissociation of a diatomic molecule using Time-Dependent Quantum Dynamics.
www.tlchm.bris.ac.uk
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.
www.cchem.berkeley.edu
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]
www.gaussian.com
TINKER Molecular Modeling Package
Complete and general package for molecular mechanics and dynamics, with some special features for biopolymers.
dasher.wustl.edu
Ab-initio Fortran 90 programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles.
www.molpro.net
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.
www.fos.su.se
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.
www.chem.leeds.ac.uk
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.
wuche.wustl.edu