Comparison of correction schemes for core electron density grid and total electron density grid.
Aspect | Core electron grid correction | Total electron grid correction |
---|---|---|
Electron density | Core | Total (core + valence) |
When correction formed | During core partitioning | At start of bond order analysis |
Target atomic populations | N core | N DDEC6 |
Grid points corrected | All | 5 × 5 × 5 block around each nucleus |
Atomic weighting factors | w core (rA) | w DDEC6 (rA) |