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ADFDFTB Tutorial 3 Proton affinities with third order DFTB DFTB3
>> YOUR LINK HERE: ___ http://youtube.com/watch?v=n8OH6A0GB3c
In this tutorial we will calculate a proton affinity, defined as the negative gas phase enthalpy for the protonation reaction A- + H+ → AH. Gaus, Cui and Elstner have shown that third-order terms (DFTB3) generally improve the proton affinities with respect to second order self-consistent charges (SCC). Try for yourself with a free trial: https://www.scm.com/trial, for more info on DFTB, see: http://www.scm.com/DFTB/ • Sorry, no audio yet
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