Brorsen Lab

Gabbie’s paper on analytic nuclear energy gradients in multicomponent CCSD has been published in JCTC! Of course, analytic gradients and multicomponent methods are Kurt’s two favorite niche parts of quantum chemistry, so he is especially happy to see this paper published. Rotational constants computed with multicomponent CCSD are competitive with VPT2-CCSD accuracy wise, but with no need to compute any higher-order derivatives.

This paper is also noteworthy as it is our group’s first time using AI to help write code. We are still a little cautious about using AI, but an analytic gradient presented itself as a good first choice as we could check the final results numerically. We are now firm believers that because of AI, the field of electronic structure theory is going to fundamentally change in the next two years.

Study is here.

Mary’s paper on (4+3) cycloadditions has been published in J. Comp. Chem.! As our group knows had very little previous knowledge about (4+3) cycloadditions, we were very happy to have our colleague, Prof. Michael Harmata, guide us in performing these calculations. The study can be found here: http://dx.doi.org/10.1002/jcc.70412 .

Gabbie and Mary recently attended the 2026 Midwest Theoretical Chemistry Conference at the University of Minnesota. Gabbie gave a talk over her recent work on CNEO-MP2. Mary presented a poster over her collaboration with the Handa group using AI to predict reaction yields and understand the general properties of their catalysts. For her work, Mary received the best poster award!

Gabbie’s paper has been published in JPC. In this paper, she generalizes the constrained NEO approach of the Yang group to MP2. The method appears to work well for including NQEs in geometry optimizations and frequency calculations. Go see the paper here: https://doi.org/10.1063/5.0327643 .

A goal of Kurt’s is to do a better job of updating the website. Towards that, the group page has been updated. The biggest change is Dr. Zach Palmer has joined us last Fall in a joint postdoc with Dr. Greg Tschumper. Zach got his PhD. with Ryan Fortenberry at Ole Miss and is focusing on applying multicomponent methods to hydrogen-bonded and proton-transfer systems.