Gaussian Lobe Function Expansions of Hartree—Fock Solutions for the First-Row Atoms and Ethylene
✍ Scribed by Whitten, J. L.
- Book ID
- 115447738
- Publisher
- American Institute of Physics
- Year
- 1966
- Tongue
- English
- Weight
- 581 KB
- Volume
- 44
- Category
- Article
- ISSN
- 0021-9606
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The generator coordinate Hartree᎐Fock GCHF method is employed as a criterion for the selection of a 18 s12 p Gaussian basis for the atoms Na᎐Ar. The role of the weight functions in the assessment of the numerical integration range of the GCHF Ž . equations is shown. The extended basis is then contra
Accurate Gaussian basis sets (18s for Li and Be and 20s11p for the atoms from B to Ne) for the first-row atoms, generated with an improved generator coordinate Hartree-Fock method, were contracted and enriched with polarization functions. These basis sets were tested for B 2 , C 2 , BeO, CN -, LiF,