Table 4. Polarizability tensor components of water and acetamide (Å3).
| Method/Basis | αxx | αxy | αyy | αxz | αyz | αzz |
|---|---|---|---|---|---|---|
| Water | ||||||
| HF/STO-3G | 0.01 | 0.00 | 0.82 | 0.00 | 0.00 | 0.38 |
| HF/STO-3G(,P) | 0.34 | 0.00 | 1.40 | 0.00 | 0.00 | 0.70 |
| HF/3-(21,3,21)G | 0.25 | 0.00 | 1.28 | 0.00 | 0.00 | 0.86 |
| M06-2X/6-31+G(d,p) | 0.91 | 0.00 | 1.18 | 0.00 | 0.00 | 1.01 |
| HF/aug-cc-pVDZ | 1.11 | 0.00 | 1.42 | 0.00 | 0.00 | 1.27 |
| HF/aug-cc-pVTZ | 1.16 | 0.00 | 1.44 | 0.00 | 0.00 | 1.32 |
| MP2/aug-cc-pVDZ | 1.33 | 0.00 | 1.53 | 0.00 | 0.00 | 1.42 |
| MP2/aug-cc-pVTZ | 1.40 | 0.00 | 1.55 | 0.00 | 0.00 | 1.48 |
| Acetamide | ||||||
| HF/STO-3G | 2.62 | 0.09 | 3.19 | 0.05 | −0.14 | 1.29 |
| HF/STO-3G(,P) | 4.65 | 0.14 | 4.64 | 0.14 | −0.26 | 2.63 |
| HF/3-(21,3,21)G | 6.19 | −0.25 | 5.46 | 0.13 | −0.26 | 2.68 |
| M06-2X/6-31+G(d,p) | 5.69 | −0.05 | 6.26 | −0.02 | 0.03 | 4.05 |
| HF/aug-cc-pVDZ | 5.81 | 0.00 | 6.09 | 0.01 | −0.01 | 4.27 |
| HF/aug-cc-pVTZ | 5.85 | −0.01 | 6.10 | 0.01 | −0.01 | 4.30 |
| MP2/aug-cc-pVDZ | 6.43 | −0.11 | 6.69 | −0.01 | 0.04 | 4.58 |
| MP2/aug-cc-pVTZ | 6.47 | −0.12 | 6.70 | −0.01 | 0.03 | 4.60 |