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.
Original language | English (US) |
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Article number | 189901 |
Journal | Journal of Chemical Physics |
Volume | 146 |
Issue number | 18 |
DOIs |
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State | Published - May 14 2017 |
Bibliographical note
Publisher Copyright:© 2017 Author(s).