Description

This paper uses recent (at the time) work published on ferrocene geometry to illustrate the pitfalls of using quantum chemistry programs as black box tools, especially without comparing the data to other programs or possessing adequate chemical intuition. The importance of an accurate initial guess as well as the use of a correct basis set are also discussed by the authors. The authors discussed bases to use instead of those which converge to an excited state. The key is to check where the SCF converges, and this becomes even more important when the system is large. The overall takeaway of the paper is that it is always important to understand the theory behind the software one is using.

Keywords

Ferrocene; SCF; Chemical intuition; Basis sets; Black-box