3 projects tagged "Quantum Chemistry"

No download Website Updated 22 Mar 2010 Ascalaph

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Pop 21.28
Vit 39.14

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

No download Website Updated 08 Oct 2013 check_tl_health

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Pop 22.20
Vit 15.31

check_tl_health is a universal plugin which is used to monitor tape libraries.

Download Website Updated 22 Mar 2013 Siam Quantum

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Pop 52.08
Vit 6.11

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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twyg

A generative tree visualiser for Python.

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Webmin

A Web-based interface for Unix system administration.