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SUMMARY:How Grid Errors Influence DFT-Computed Free Energies
LOCATION:Chemistry A101
TZID:America/Denver
DTSTART:20190301T000000
UID:2026-05-03-18-29-06@natsci.colostate.edu
DTSTAMP:20260503T182906
Description:Literature Seminar\n\nUsing quantum mechanical principles and a
 spects of statistical mechanics\, we can use software packages to accurate
 ly calculate energetic and thermodynamic values on a molecular basis. With
  Density Functional Theory (DFT)\, these values are approximated from the 
 electron density of the provided molecular system. I will discuss a paper 
 by Andrea N. Bootsma and Steven Wheeler from University of Georgia reveali
 ng possible errors seen in the calculation of a molecule’s free energy f
 ound in commonly used quantum chemistry programs and methods. Tracing thes
 e errors back\, they find the source of error to be the DFT integration gr
 id. This results in large discrepancies in free energy values simply by ro
 tating the input coordinates of a molecule a few degrees. This paper discu
 sses applications in which these errors can be seen and provides necessary
  corrections to the current methodology 4:00 pm
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