Erratum: Correction to "Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case" (The journal of physical chemistry. A (2021) 125 21 (4614-4627))

Golokesh Santra, Minsik Cho, Jan M.L. Martin

Research output: Contribution to journalComment/debatepeer-review

Abstract

In the original reference, we explored the use of range separation as a possible avenue for further improvement on our revised DSD-family functionals. Alongside, we also proposed a family of XYG3 (1) type of double hybrid (i.e., xDSD) as a special case for ω → 0.
Due to a typo found in the “microiteration” input parameter files (i.e., the parameters used in the original electronic structure calculations of GMTKN55 (2)), the xDSD- and xDOD-D4 parameters reported in Table 1 of the original reference differ from the actual values by scaling factors. For the actual parameters, see Table 1 here. However, the total WTMAD2 values for each functional and the contributions from the five major subcategories of GMTKN55 remain unchanged (see Table 1 and Table S1 in the Supporting Information.) As a result, updating the parameters does not alter the conclusions drawn from the GMTKN55 data.
Original languageEnglish
Pages (from-to)974-975
Number of pages2
JournalThe journal of physical chemistry. A
Volume128
Issue number5
DOIs
StatePublished - 30 Jan 2024

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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