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.
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 language | English |
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Pages (from-to) | 974-975 |
Number of pages | 2 |
Journal | The journal of physical chemistry. A |
Volume | 128 |
Issue number | 5 |
DOIs |
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State | Published - 30 Jan 2024 |
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry