Ab initio restricted Hartree—Fock and configuration interaction calculations for Li3
✍ Scribed by D.W. Davies; Guillermo Del Conde
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 381 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0301-0104
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📜 SIMILAR VOLUMES
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
A two-component Kramers' restricted Hartree-Fock method (KRHF') has been developed for the polyatomic molecules with closed shell configurations. The present KRHF program utilizes the relativistic effective core potentials with spin-orbit operators at the Hartree-Fock (HF') level and produces molecu
## 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