Property‐Optimized Gaussian Atomic Orbitals
- 1 June 1972
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 56 (11) , 5626-5631
- https://doi.org/10.1063/1.1677081
Abstract
Property‐optimized Gaussian expansions of 1s‐, 2s‐, and 2p‐Slater‐type orbitals are obtained by weighting the usual fittings with r−2, r−1, r and r2. Pseudonormalized expectation values of r−2, r−1, r, r2, and calculated with the very small‐term expansions are of exceptional quality by comparison with the values calculated with unweighted expansions.
Keywords
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