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SIE example task #30

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haneug opened this issue Jan 14, 2022 · 0 comments
Open

SIE example task #30

haneug opened this issue Jan 14, 2022 · 0 comments
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@gorges97 @gasevic @MtoLStoN
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application Concerns the application part of this course enhancement New feature or request
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SoSe2022

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haneug commented Jan 14, 2022

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)?
@haneug haneug assigned haneug, gorges97, gasevic and MtoLStoN and unassigned haneug Jan 14, 2022
@haneug haneug added the application Concerns the application part of this course label Jan 14, 2022
@haneug haneug added this to the SoSe2022 milestone Jan 14, 2022
@haneug haneug added the enhancement New feature or request label Jan 14, 2022
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application Concerns the application part of this course enhancement New feature or request
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SoSe2022
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@haneug @gorges97 @gasevic @MtoLStoN