Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary Tale

K. Panchagnula, D. Graf, K. R. Bryenton +3

A recent study by Panchagnula et al. [J. Chem. Phys. 161, 054308 (2024)] illustrated the non-concordance of a variety of electronic structure methods at describing the symmetric do…