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The authors should check whether the single-reference CCSD(T) technique they use is suitable to treat the simple two-atom systems exhibiting high electron density between the nuclei.  They have to prove, perhaps through the T1 diagnostics or by other means (see below), that this medium level of electronic structure treatment is suitable for the purposes of the present study.
The authors should present evidence that the single-reference CCSD(T) computations are meaningful and accurate along the PEC, especially at longer distances.

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gmy1990: ½ð±Ò+3 2014-03-12 03:53:41
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