The modern versions of the density functional theory DFT , especially those using the Ε½ . Ε½ . generalized gradient approximation GGA , have reached almost chemical accuracy and thus can be applied to study problems of real chemical interest such as catalysis. The Ε½ . important equations for the DFT,
Ab initio calculations with the dynamical vertex approximation
β Scribed by A. Toschi; G. Rohringer; A.A. Katanin; K. Held
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 415 KB
- Volume
- 523
- Category
- Article
- ISSN
- 0003-3804
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π SIMILAR VOLUMES
The heights of the rotational barn-ers of the diselenide bridge in dimethyl diselenide have been calculated at the Hartree-Fock level with the 3-21G basis set. The minimum in the rotational potential energy function occurs at a torsional angle of 85.64". The bam'ers were determined by complete geome
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