Table 1. Values of the Orbital Spread of the Least Local Orbital, σ2max, of Arachidic Acid Using the Cholesky, Edmiston–Ruedenberg, and Foster–Boys Localization Procedures.
| Cholesky |
Foster–Boys |
Edmiston–Ruedenberg |
|||||
|---|---|---|---|---|---|---|---|
| basis set | NAO | occupied | virtual | occupied | virtual | occupied | virtual |
| cc-pVDZ | 508 | 2.4 | 8.7 | 1.6 | 3.1 | 1.6 | 3.8 |
| aug-cc-pVDZ | 866 | 13.7 | 17.1 | 1.6 | 8.4 | 1.6 | 10.9 |
| cc-pVTZ | 1220 | 5.9 | 10.5 | 1.6 | 3.6 | 1.6 | 6.0 |
| aug-cc-pVTZ | 1932 | 11.6 | 19.97 | 1.6 | 9.4a | 1.6 | 12.14 |
a
Unable to converge to 10–6 within the given number of iterations, converged to 10–5.