Basis set effects on the Hartree–Fock description of confined many-electron atoms
✍ Scribed by Garza, Jorge; Hernández-Pérez, Julio M; Ramírez, José-Zeferino; Vargas, Rubicelia
- Book ID
- 120830413
- Publisher
- Institute of Physics
- Year
- 2011
- Tongue
- English
- Weight
- 285 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0953-4075
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📜 SIMILAR VOLUMES
The solutions of the matrix representation of the Dirac equation obtained by expansion in Gaussian basis sets are examined. The basis sets consist of non-relativistically energy-optimized Cartesian Gaussians, properly balanced by a basis set constraint, or a generalized modified [a • p] representati
Gaussian basis sets for atomic one-electron systems have been optimtzed by straight mmtmr~atron of the electronic ground-state eigenvalue of the finite basis set representation of the Dirac operator, using the "kinetic energy balance" procedure in conjunction with appropriate additional variational
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