## Abstract The complete quartic force field of BH~3~ has been converged to the __ab initio__ limit by extrapolation of core‐valence correlation‐consistent basis set series (cc‐pCV__X__Z, __X__ = T, Q, 5) of all‐electron CCSD(T) (coupled‐cluster singles and doubles with perturbative triples) energy
✦ LIBER ✦
Ab-initio Crystal Field Theory: Limitations of the Commonly Accepted Procedure
✍ Scribed by M. Fähnle; S. Buck
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 136 KB
- Volume
- 202
- Category
- Article
- ISSN
- 0370-1972
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## Abstract To eliminate the cutoff effects in the supermolecule model (SM), the Fock matrix transformed supermolecule model (FTSM) is developed. In this model a cyclization of the cluster is performed by means of transformations of elements of the Fock matrix, thereby restoring the translational s