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 |
| 10−2 | 3 | 0.38 | −9.1 10−2 | −4.2 10−3 |
| T0′ | 12.2 | −2.9 | −0.14 | |