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. 2017 Jun 1;146(21):214106. doi: 10.1063/1.4984322

TABLE III.

Accuracy of the LT (T) correlation energy for the androstendion precursor and the AuAmin molecules with the cc-pVTZ (aug-cc-pVTZ-PP for the gold atom) basis set. See the caption of Table II for the definition of the quantities in the columns.

TLT nq E(T) error (mEh) E(T) error (%) ECCSD(T) error (%)
Androstendion precursor
10−5 6 3.1 × 10−3 −1.4 × 10−3 −5.7 × 10−5
10−2 3 6.8 × 10−2 −3.0 × 10−2 −1.2 × 10−3
T0′ 4.5 −2.0 −0.08
AuAmin
10−5 6 −4.5 × 10−3 1.1 × 10−3 5.1 ×105
10−2 3 0.38 −9.1 × 10−2 −4.2 × 10−3
T0′ 12.2 −2.9 −0.14