Efforts to compute accurate all-electron density-functional energies for large molecules and clusters using Gaussian basis sets are reviewed and their use in fullerene science described. The foundation of this effort, variational fitting, is described first. When discovered experimentally, C was nat
UHF RPA calculations on large model polyene systems
โ Scribed by John C. Schug; Richard D. Reid; A.C. Lilly; R.W. Dwyer
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 477 KB
- Volume
- 128
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The theoretical underpinnings of the linear combination of Gaussian-type orbitals (LCGTO) calculations of the density functional (DF) energy of molecules and clusters are described. The generating function for three-center integrals of arbitrary angular momenta is given in the solid-spherical-harmo
An ab initio procedure, designed for investigation of large molecules and based upon studies of molecular frag ments, is extended to open shell systems u,sing the unresticted Hartree-Fock method. Investigated initially are the ethyl and vinyl radicals, and the ethylene triplet state.