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Are there any ODOSOS tools for quantum mechanical calculations?

Asked by [ Editor ] , Edited by Steve Wathen [ Editor ]

There are a number of tools that can perform a molecular mechanics optimization, but for many things such as heats of formation or molecular orbital energies you need to use quantum mechanics.


What tools are available for higher level computational chemistry via ab initio, semi-empirical, or DFT methods?
NN comments
baoilleach
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Better to distinguish between periodic structures and isolated molecules. For periodic structures there are tons, but of no use for the systems that chemists are typically interested in.

steve wathen
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Good point. For myself, I am interested in individual (organic) molecules.

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