Standard enthalpies of formation of higher fullerenes are predicted from the corresponding HF/DZP and LYP/DZP total energies, calculated at the optimized MNDO geometries, using fullerene interconversion reactions. Without exception, the higher fullerenes are found to be more stable than CeO on a per
Numerical calculation of localized (Wannier) functions from ab-initio Hartree-Fock wave functions
✍ Scribed by M. Kertész; J. Koller; A. Azman
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 226 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0038-1098
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
A quantitative comparative analysis of molecular electrostatic potential (MEP) distributions generated from different wave functions was carried out. Wave functions were computed by using MNDO, AM1, STO-3G, 3-ZlG, 4-31G, 6-31G, 4-31G\*, 6-31G\*, and 6-31G\*\* methods. Ten different compounds, which
## Abstract A procedure is outlined which allows an estimation of molecular energies both for a finite basis set including polarization functions and for the Hartree–Fock limit. It is shown that the orbital error of a given minimal basis is covered to a certain relatively constant percentage by an
## Abstract A two‐component extension of the seminumerical procedure for the calculation of the Hartree–Fock (HF) exchange matrix recently presented by Neese et al. (Chem Phys 2009, 356, 98) was implemented into the program system TURBOMOLE. It is demonstrated that this allows for efficient self‐co