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Topic: Theoretical backgorund of reactivity  (Read 1209 times)

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Offline Urbanium

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Theoretical backgorund of reactivity
« on: March 07, 2013, 09:00:35 PM »
Hi, I am a quantum chemistry noob and I do have one question: when somebody says that quantum mechanics is used to predict and explain the reactivity of organic molecules, what does it mean?

Does it have to do with Hartree-Fock, Huckel method, DFT...? Which quantum chemistry methods in particular are used to explore reactivity?

I would also appreciate if somebody could recommend some software used exclusively for that kind of calculations.

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