By introducing the definition of the reciprocal basis vector, the unit operator can be established, allowing vectors and operators to be represented in matrix form, and the solution of equations can be reduced to a series of basis vector transformations. By using this method and discarding the const
Controlled orthogonalization of localized orbitals
β Scribed by J. Pipek
- Publisher
- John Wiley and Sons
- Year
- 1985
- Tongue
- English
- Weight
- 774 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
## Abstract A condition for the equivalence of the LΓΆwdin orthogonalization method and various localization methods is derived, taking the matrix elements of the localizing operator into consideration. In the example of the Ο atomic orbitals of benzene, it is shown that the βultralocalizedβ functio
A theorem is proven showing that one can always find a special non-orthogonal set of localized orbitals each of which contains only one of a starting set of approximate occupied orbitals (e.g. bonding orbitals of some subunits). A method of a posteriori determination and a specific perturbation theo