Table 2. Total Energies and Absolute Energy Deviations from Reference Data (in au) Calculated for Molecules at the LDA Level Using Three Different h Values and an lMAX Value of 3a.
| h | E | |ΔE| | reference | |
|---|---|---|---|---|
| H2 | 0.10 | –1.13737932 | 1.0 × 10–4 | |
| 0.07 | –1.13746630 | 1.5 × 10–5 | ||
| 0.05 | –1.13748154 | 5.4 × 10–7 | –1.1374810 | |
| N2 | 0.10 | –108.699920957 | 4.5 × 10–5 | |
| 0.07 | –108.69994408 | 4.5 × 10–5 | ||
| 0.05 | –108.69989293 | 1.7 × 10–5 | –108.699876 | |
| C2H4 | 0.10 | –77.86313942 | 4.1 × 10–5 | |
| 0.07 | –77.86310547 | 7.5 × 10–6 | ||
| 0.05 | –77.86310014 | 2.1 × 10–6 | –77.863098 |
The reference energies are taken from ref (23).