Chemical Forums
Chemistry Forums for Students => Organic Chemistry Forum => Topic started by: Urbanium on March 07, 2013, 09:00:35 PM
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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.