The performance of different conventional ab initio methodologies and density functional procedures is compared through its application to the theoretical calculation of the bond distance and harmonic vibrational frequencies of the OsO 4 molecule. The problem of the basis set is first considered, wi
On the origin of Baeyer strain in molecules – an ab initio and DFT analysis
✍ Scribed by D. Barić; Z. B. Maksić
- Book ID
- 105885847
- Publisher
- Springer
- Year
- 2005
- Tongue
- English
- Weight
- 154 KB
- Volume
- 114
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
## Abstract A modified integral package for evaluation of two‐electron integrals over Gaussian basis functions is described. Modifications are implemented in the MOLECULE program system and are especially suited for the study of large molecules and molecular complexes.
Hydrogen-saturated cut-outs of hexagonal boron nitride have been used to model the solid state. Model compounds have been geometry optimized by means of density functional theory, whereas chemical shift calculations have been carried out at the coupled-perturbed Hartree᎐Fock level Ž . of theory empl