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One should Include a task showing the effect of the self-interaction error in DFT calculations. I would suggest adding a GGA to the SN2 reaction and letting the students discuss the effect of the solvation and the effect of the Fock Exchange with regard to SIE (look at the charge distribution). What implications does this have for the calculations of large proteins (No gap without Fock exchange or COSMO)?
The text was updated successfully, but these errors were encountered:
One should Include a task showing the effect of the self-interaction error in DFT calculations. I would suggest adding a GGA to the SN2 reaction and letting the students discuss the effect of the solvation and the effect of the Fock Exchange with regard to SIE (look at the charge distribution). What implications does this have for the calculations of large proteins (No gap without Fock exchange or COSMO)?
The text was updated successfully, but these errors were encountered: