The features of the Be atom's energy surface as a function of basis set exponents in the Slater-type bas& have been exarniued for both "balanced" and "unbalanced" basis sets. The results clearly show that the "balanced" basis guarantees a mimmum energy which is an upper bound to the numerical Dim-Fo
The ZORA formalism applied to the Dirac-Fock equation
β Scribed by S. Faas; J.G. Snijders; J.H. van Lenthe; E. van Lenthe; E.J. Baerends
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 516 KB
- Volume
- 246
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
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We derive a semiclassical time evolution kernel and a trace formula for the Dirac equation. The classical trajectories that enter the expressions are determined by the dynamics of relativistic point particles. We carefully investigate the transport of the spin degrees of freedom along the trajectori
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