In this paper we will consider some of the methods involved in carrying out density functional calculations within the framework of localised basis sets, specifically those of Gaussian type orbitals. Particular emphasis is placed on the methods used in the AIMPRO (Ab Initio Modelling PROgram) code,
The calculation of orbital positioning using standard orbital parameters
β Scribed by Pritchard, W.
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 35 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0737-2884
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π SIMILAR VOLUMES
A many-body perturbation theory based on the partitioning of the dimer Hamiltonian, formulated in an orthogonalized basis set, is used for the calculation of Ε½ . Ε½ . interaction energies at the HartreeαFock HF level. Numerical results for the HF and 2 Ε½ . H O systems in selected geometries are prese
A computational procedure for generating space-symmetry-adapted ## Ε½ . Bloch functions BF is presented. The case is discussed when BF are built from a basis of Ε½ w x. local functions atomic orbitals AOs . The method, which is completely general in the sense that it applies to any space group and