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.

2011-06-07 21:17 Zurück zur Release-Liste
1.2.4

Diese geringfügige Leistungssteigerung Freigabe gespeichert Integration Resultate im Arbeitsspeicher, um in den nächsten iterativen Zyklus statt Neuberechnung sie wiederverwendet werden. DIIS Methode wurde implementiert, so dass die Iterationen zu einer Lösung schneller konvergieren.
Tags: minor performance improvment
This minor performance improvement release stores integration results in memory in order to be reused in the next iterative cycle instead of re-calculating them. DIIS method has been implemented, allowing the iterations to converge to a solution faster.

Project Resources