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 β’ p] representati
β¦ LIBER β¦
On the use of gaussian basis sets to solve the Hartree-Fock-Dirac equation. II. Application to many-electron atomic and molecular systems
β Scribed by P.J.C. Aerts; W.C. Nieuwpoort
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 454 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0020-7608
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## I A particular formulation of the distributed Gaussian basis-set approach, the extended Gaussian cell model, is applied to the simplest polycentric molecule, the linear H:+ ion. Calculations of the total energy using two extensions of the original Gaussian cell model are described and results a