Generator coordinate Hartree-Fock calculations were performed for the fourteen-electron diatomic molecules Nz, CO and BF. The ground state HF energy and multipole electric moments were calculated. The Grifftn-Wheeler HF equations were solved by discretization with the aid of the HONDO program. The G
The generator coordinate Hartree-Fock method for molecular systems. Formalism and first applications to H2, LiH and Li2
✍ Scribed by H.F.M. da Costa; A.B.F. da Silva; J.R. Mohallem; A.M. Simas; M. Trsic
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 483 KB
- Volume
- 154
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
We have applied a discretized version of the generator coordinate Hartree᎐Fock method to generate adapted Gaussian basis sets for atoms Cs Ž . Ž . Zs55 to Lr Z s 103 . Our Hartree᎐Fock total energy results, for all atoms studied, are better than the corresponding Hartree᎐Fock energy results attained
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,
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