Correction: General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory

Abstract

Correction for ‘General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory’ by Loïc M. Roch and Kim K. Baldridge, Phys. Chem. Chem. Phys., 2017, 19, 26191–26200.

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In eqn (1) and (3), C_X should be defined as the coefficient scaling the exact HF exchange, and, thus, (1 − C_X) as the coefficient scaling the approximate GGA exchange. Consequently, eqn (1) should read:

E^DSD-DFT_XC = (1 − C_X)E^GGA_X + C_XE^HF_X + C_CE^GGA_C + C_OE^MP2_O + C_SE^MP2_S + S₆E_D (1)

and eqn (3) should read:

E^mSD-DFT_XC = (1 − C_X)E^GGA_X + C_XE^HF_X + C_CE^GGA_C + (1 − C_C)E^SCS-MP2₍₂₎ (3)

Note that C_HF, which is not formally introduced although used in the manuscript, in Fig. 2–4 and in the ESI, scales the HF exchange of the mSD-DF. As such, C_HF is equivalent to C_X.

The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

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Footnotes

† Electronic supplementary information (ESI) available: Basis set considerations, tabulation of interaction energies of the complexes included in the training set, grid refinement and scaled RMSD. See DOI: 10.1039/c8cp90025f

‡ Present address: Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, MA, USA.

§ Present address: Health Sciences Platform, Tianjin University, 92 Weijing Road, Nankai District, Tianjin-3000072, P. R. China.

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