Density functional theory is applied to the calculation of the isotropic hyperfine coupling constants in some small rt~&~ules. Various functionals are tested. The agreement of the calculated values to experimental data and values obtained from sophisticated ab initio methods depends on the function
✦ LIBER ✦
The evaluation ofωparameters in contracted density product calculations
✍ Scribed by Franz Mascarello; Bruno Cuony; Werner Hug
- Publisher
- Springer
- Year
- 1982
- Tongue
- English
- Weight
- 367 KB
- Volume
- 61
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
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