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Projektbeschreibung

Siam Quantum (SQ) is a quantum chemistry program that calculates wave function and total energy of molecules. It currently supports Hartree-Fock and MP2 methods using Gaussian-type basis functions. Geometry optimization is also possible. The source code is well documented because it was initially designed for academic purposes so that students can easily understand. However, Siam Quantum can also produce high quality results for research purposes because the energies calculated are comparable to the ones produced by other software packages such as Gaussian or GAMESS, with the errors in the order of 10^-6 Hartrees, which can be further reduced with more strict cut-off.

Systemanforderungen

Die Systemvoraussetzungen sind nicht definiert
Information regarding Project Releases and Project Resources. Note that the information here is a quote from Freecode.com page, and the downloads themselves may not be hosted on OSDN.

2010-01-01 06:47
1.0.1

A-Moll Bugfix bzgl. Lesung XYZ-Dateiformat und zur Unterstützung für das Plotten Molekülorbitale im CUBE-Dateiformat.
Tags: Stable, Bugfixes
A minor bugfix regarding reading XYZ file format and adding support for plotting molecular orbitals in CUBE file format.

2009-12-23 19:53
1.0

Diese erste Version enthält Hartree-Fock-Methode berechnet.
Tags: Stable
This initial release includes Hartree-Fock method calculation.

Project Resources