Core polarization corrections on the relativistic core effective potentials formalism
✍ Scribed by L.Fernandez Pacios; M.Fernandez Nuñez; P.C.Gomez Calzada
- Book ID
- 119117183
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 225 KB
- Volume
- 166
- Category
- Article
- ISSN
- 0166-1280
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📜 SIMILAR VOLUMES
## Abstract Theoretical potential energy curves are computed for the __X__ ^2^Σ^+^ and __A__ ^2^Π states of CsO using a relativistic effective core potential and a large valence Gaussian basis set. Seventeen electrons are correlated by a CI(SD) calculation from each HF reference. We find the __X__
Theoreltcal potential energy curves are computed for the X '2; slate of Csz using a rehnvrstic cffect~ve core potcnId and a lqe vaknce pussun basts set. Eqhreen elecuons ate wrrelsted by a four-reference MC SCF CI(SD) procedure. Our best calculation (with ekperimenti values In parenthesa) gave R, =