A series of ab initio electronic structure calculations have been performed on the (H3Si)20 molecule using a range of basis sets. The accuracy of these calculations was evaluated by comparison with several experimental measurements. These calculations support earlier results indicating that polariza
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
β Scribed by Hay, P. Jeffrey; Wadt, Willard R.
- Book ID
- 111647305
- Publisher
- American Institute of Physics
- Year
- 1985
- Tongue
- English
- Weight
- 897 KB
- Volume
- 82
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.448975
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The iodine clusters I2(1~-), i2(3Hu), 12 (25~) and 13 (~g), as well as excited states of I~-(2~+) and I3 (lEg), have been examined by means of different ab initio methods ranging from the SCF-HF to the QCISD(T) theoretical levels coupled with the relativistic effective core potential approach in a n
Sixteen low-lying electronx states of NaLi arc investigated by SCF/~alence CI calculations including core polarization effects by means of an effective potential. Spectroscopic constants arc obtained with estimated uncertainties of AR, G 0.01 A, awe E 0.6 cm-' and nD, < 80 cm-' \_ f-rom a comparison