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
Performance of Relativistic Effective Core Potentials in DFT Calculations on Actinide Compounds
β Scribed by Odoh, Samuel O.; Schreckenbach, Georg
- Book ID
- 111672480
- Publisher
- American Chemical Society
- Year
- 2010
- Tongue
- English
- Weight
- 532 KB
- Volume
- 114
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
The performance of effective core potentials adjusted at the Hartree-Fock level but applied in density functional calculations has been tested in a set of calculations using various basis sets and/or core potentials. Test molecules have been the first-row transition-metal carbonyls Cr(CO),, Fe(CO),,
## Abstract Effective core potential (ECP) and fullβelectron (FE) calculations for MoS~4~^β2^, MoO~4~^β2^, and MoOCl~4~ compounds were analyzed. Geometry parameters, binding energies, charge distributions, and topological properties of the electronic density were studied for Moο£ΏL bonds (L = S, O, C