Downloadliste

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.

2010-10-08 07:23 Zurück zur Release-Liste
1.2.2

Das Bugfix-Release und Leistungssteigerung ist vier Mal schneller, hat eine bessere Konvergenz Verhalten und kann mit Visualisierungs-Software wie gabedit Schnittstelle. Die verbesserte Geschwindigkeit ist durch die Verwendung einer Dichtematrix vor dem Bildschirm 2-Elektronen-Integrale und bessere Handhabung der Speichernutzung zu helfen.
Tags: Stable
This major bugfix and performance improvement release is four times faster, has better convergence behavior, and can interface with visualization software such as Gabedit. The enhanced speed is due to the use of a density matrix to help pre-screen 2-electron integrals, and better handling of memory usage.

Project Resources