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 |
| Language: | English |
| Published: |
1971
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| Online Access: |
http://ezproxy.villanova.edu/login?url=https://digital.library.villanova.edu/Item/vudl:178153 |