On December 3, Aiswarya M. Parameswaran successfully defended her thesis entitled. “Bridging Accuracy and Efficiency in Multireference Calculations”. The picture shows her post-exam with her defense committee, left to right: Matt Neurock, Don Truhlar, Aiswarya, Kade Head-Marsden, and Doreen Leopold. Best wishes to Aiswarya for her continued success.
One key result in her thesis, from her final project, was showing the success of multiconfiguration pair-density functional theory for the antiaromatic square transition state of cyclobutadiene. With an active space of 8 electrons in 8 orbitals, the six MC-PDFT functionals she tested have an average unsigned error of only 0.8 kcal/mol, with the lowest error (0.2 kcal/mol) being obtained with the MC23 on-top functional. The CASPT2 error is 1.2 kcal/mol with this active space. The 22 Kohn–Sham DFT functionals she tested have an average unsigned error of 6.4 kcal/mol, with the lowest error (2.2 kcal/mol) being obtained with the M06-2X exchange–correlation functional.
