Erratum: “Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene” (J. Chem. Phys. (2017) 146 (034101) DOI: 10.1063/1.4973709)

Abstract

We have identified and corrected a minor error in the complete active space pair-density functional theory (CAS-PDFT) electronic structure code.1 For the calculation of the heterolytic dissociation energy of ferrocene, the error only affected the CAS-PDFT calculation of the energy of the ferrocene molecule, with changes no larger than 0.4 kcal/mol. The subsequent calculation of CAS-PDFT dissociation energies and enthalpies, with and without counterpoise corrections, similarly changed by a maximum of 0.4 kcal/mol. The corrected values are in Tables I and II. The error does not change the discussion or conclusions in the original paper.