Table 4.
Performance of ab initio methods in anisotropic polarizability calculation for a set of nine compounds that have experimental molecular polarizability tensors.
| Ab Initio Model | Diagonal Terms Aii | Gamma | |||||||
|---|---|---|---|---|---|---|---|---|---|
| Optimization | Polarizability | AUE | RMSE | APE | RMS APE | AUE | RMSE | APE | RMS APE |
| B3LYP/6–311++G(d,p) | B3LYP/adz | 3.13 | 4.14 | 7.06 | 8.39 | 1.67 | 2.29 | 17.47 | 27.15 |
| B3LYP/6–311++G(d,p) | B3LYP/atz | 2.78 | 3.81 | 5.52 | 6.87 | 1.58 | 2.26 | 7.2 | 8.59 |
| MP2/6–311++G(d,p) | MP2/adz | 3.4 | 4.46 | 7.78 | 9.14 | 2.22 | 2.97 | 15.9 | 20.01 |
| MP2/6–311++G(d,p) | MP2/atz | 3.12 | 4.2 | 6.43 | 7.81 | 1.98 | 2.72 | 8.07 | 9.47 |
| B3LYP/adz | B3LYP/adz | 2.99 | 3.9 | 6.68 | 7.96 | 1.54 | 2.12 | 18.63 | 30.05 |
| B3LYP/atz | B3LYP/atz | 2.85 | 3.95 | 5.67 | 7.08 | 1.66 | 2.36 | 7.71 | 8.89 |
| MP2/adz | MP2/adz | 3.19 | 4.08 | 7.22 | 8.45 | 2.07 | 2.66 | 19.75 | 27.55 |
| MP2/atz | MP2/atz | 3.19 | 4.37 | 6.61 | 8.17 | 2.08 | 2.88 | 8.86 | 10.33 |
| B3LYP/atz | B3LYP/adz | 3.21 | 4.28 | 7.21 | 8.59 | 1.71 | 2.38 | 16.79 | 25.95 |
| B3LYP/atz | B3LYP/atz | 2.85 | 3.95 | 5.67 | 7.08 | 1.65 | 2.36 | 7.71 | 8.89 |
| B3LYP/atz | MP2/adz | 3.5 | 4.69 | 7.92 | 9.33 | 2.32 | 3.17 | 19.41 | 26.01 |
| B3LYP/atz | MP2/atz | 3.21 | 4.43 | 6.56 | 8.01 | 2.09 | 2.92 | 10.96 | 13.05 |