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A big Compilation about the best free and non-free chemistry software. Find the best chemistry freeware, opensource, software for abinitio, DFT, MD, MM, QSAR, GPU, NMR, Builder and more.
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August 25, 2016. Why you should help us. You might be the next. Please, suggest your chemistry software here:.
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August 25, 2016. Free for academic users, Registration. The program ORCA is a modern electronic structure program package. Due to the user-friendly style, ORCA is considered to be a helpful tool not only for computational chemists, but also for chemists, physicists and biologists that are interested in developing the full information content of their experimental data with help of calculations. Semiempirical AM1, PM3, ZINDO, NDDO, MNDO. Hartee Fock theory (RHF, UHF, ROHF and CASSCF). Geometry optimizatio...
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August 25, 2016. Rolf Claessen's Chemistry Index. Infochems guide to chemistry software sources. Wikipedia: Computational chemistry software.
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August 25, 2016. Non-free chemistry software categories.
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