An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk.
http://www.msg.ameslab.gov/GAMESS/GAMESS.html
Collection of Python scripts which parse the output of Gaussian or GAMESS calculations to extract information such as the progress of the SCF cycles, geometry optimisation, UV-Vis/...
http://gausssum.sourceforge.net/
A general purpose ab initio electronic structure package that is capable of computing variety of properties based on various uncorrelated and correlated wavefunctions.
http://www.schrodinger.com/Products/jaguar.html
Program for an accurate ab initio treatment of very general electronic structure problems for molecular systems in both ground and excited states. Online manuals, billboard and pat...
http://www.teokem.lu.se/molcas/
Molecular Design Software Suite for Irix, Linux, and Windows. Includes features such as structure generation, molecular mechanics, conformational search, molecular dynamics, and si...
http://www.moloc.ch/
Co-refines Neutron and X-ray reflectometry data, using Parratt recursion and least squares fitting. It works in the IGOR Pro environment (TM Wavemetrics).
http://motofit.sourceforge.net
The "Massively Parallel Quantum Chemistry Program". Computes properties of atoms and molecules from first principles using the time independent Schr??dinger equation. Fre...
http://www.mpqc.org/
Ab initio, DFT and semiempirical SCF-MO package, with specific emphasis on spectroscopic properties of open-shell molecules. Free binaries for academic users are available for a va...
http://ewww.mpi-muelheim.mpg.de/bac/logins/downloads_en.php
"Python Quantum Chemistry" - an open-source suite of programs for developing quantum chemistry methods. Emphasis is on simplicity, rather than speed, but some bottlenecks...
http://pyquante.sourceforge.net/
Free program based on Extended H??ckel calculations and Mulliken overlap populations for measuring the strength of hydrogen bonds and other intermolecular interactions in drug-biop...
http://gw-chimie.math.unibuc.ro/staff/cbendic/shb/shb_interactions.html
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