Distinguishing Artificial and Essential Symmetry Breaking in a Single Determinant: Approach and Application to the C${}_{60}$, C${}_{36}$, and C${}_{20}$ Fullerenes

Joonho Lee, Martin Head-Gordon

We present a thorough analysis of symmetry breaking observed in Hartree-Fock (HF) solutions of fullerenes C${}_{60}$, C${}_{36}$, and C${}_{20}$ in order to characterize the nature of el…