Journal of Undergraduate Research


minimum energy crossing point, organometallic reactions, software suite


Life Sciences


Chemistry and Biochemistry


Computational studies are critical to the field of organometallic chemistry since many highly reactive and unstable compounds cannot be isolated or observed experimentally. It is well-known that many organometallic reaction mechanisms involve spin intersystem crossing, e.g. singlet to triplet conversion. To estimate the rate of intersystem crossing it is useful to calculate electronic structures where spin states and their energies are degenerate, which is called a “minimum energy crossing point (MECP).” Prior to the completion of this project, there was only one working program that interfaced with the Gaussian 09 electronic structure package for the calculation of minimum energy which was written in Fortran 77 and was very tedious and complicated to work with. As a result of this project, a far more usable Python program was created, tested, and confirmed to obtain identical results. Our program, now called MECPro, is now available under an MIT license.