Determination of extremely localized molecular orbitals in the framework of density functional theory
β Scribed by E. Burresi; M. Sironi
- Book ID
- 118296835
- Publisher
- Springer
- Year
- 2004
- Tongue
- English
- Weight
- 307 KB
- Volume
- 112
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
## Abstract We present a noniterative method to calculate spinβorbit coupling by means of a theoretical approach that provides the use of the full BreitβPauli operator. This method was applied to compute one and twoβelectron spinβorbit coupling contributions between singlet and triplet, and doublet
The theory for the calculation of the static polarisability (Y and hyperpolarisahility fi using density functional theory is presented. In particular the computational implementation of the coupled-perturbed Kohn-Sham equations is discussed. Calculations on CH20 and CHsCN are reported using large b