1 project tagged "Quantum Mechanics"

Download Website Updated 22 Mar 2013 Siam Quantum

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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.

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