RSS 2 projects tagged "Quantum Chemistry"

Download Website Updated 22 Mar 2013 Siam Quantum

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Pop 51.21
Vit 6.36

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.

No download Website Updated 22 Mar 2010 Ascalaph

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Pop 22.07
Vit 38.57

Ascalaph is a general purpose 3D graphical molecular modeling suite that performs molecular mechanics and molecular dynamics simulations as well as quantum mechanics calculations.

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OpenSearchServer

A search engine with a RESTFul API and crawlers.

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ddpt

A dd command variant for disks with large I/O support.