Use of localized orbitals to circumvent convergence difficulties in lcao-mo-scf calculations
β Scribed by J. H. Letcher; I. Absar; J. R. Van Wazer
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 83 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
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
## Abstract __Ab initio__ LCAO SCF MO CI calculations of naphthalene are carried out with a minimal basis set to test an integral approximation scheme proposed in a previous paper. When 71.3 and 53.0% of the twoβelectron integrals are neglected, the errors in the SCF total energy are only β0.0534 a
Some iterative methods for solving large-scale Newton-Raphson equations in level-shifted second-order SCF calculations are tested using numerical examples for energy-localized orbitals minimizing the negative of the self-repulsion energy. In these algorithms convergence is remarkably slow by nature.