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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 cryst
http://dcbwww.unibe.ch/groups/calzaferri/neu/compchem.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 st
http://www.kjemi.uio.no/software/dalton/dalton.html
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Quantum Chemistry
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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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 cond
http://www.gaussian.com/g03.htm
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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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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
Leeds.ac.uk ~
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