Property-optimized Gaussian atomic orbitals.
Property-optimized Gaussian expansions of Is-, 2s-, and 2p-Slater-type orbitals are obtained by weighting the usual fittings with r-2, r-1, rand r2. Pseudonormalized expectation values of r-2, r-1, r, r2, and _iV2 calculated with the very small-term expansions are of exceptional quality by comparison with the values calculated with unweighted expansion.
|Main Author:||Page, Gerald.|
|Other Authors:||Ludwig, Oliver|