Literature Seminar

Using quantum mechanical principles and aspects of statistical mechanics, we can use software packages to accurately 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 revealing possible errors seen in the calculation of a molecule’s free energy found in commonly used quantum chemistry programs and methods. Tracing these errors back, they find the source of error to be the DFT integration grid. This results in large discrepancies in free energy values simply by rotating the input coordinates of a molecule a few degrees. This paper discusses applications in which these errors can be seen and provides necessary corrections to the current methodology