Effective basis sets for calculations of exchange-repulsion energy
✍ Scribed by Maciej Gutowski; Grzegorz Chałasiǹski; Jeanne Van Duijneveldt-Van De Rijdt
- Book ID
- 104581337
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 560 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0020-7608
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📜 SIMILAR VOLUMES
The use of gradient techniques for the development of energy-optimized basis sets has been investigated. The region where the energy surface is approximately quadratic with a positive definite Hessian is found to be very small for large basis sets. However, scaled Newton-Raphson methods prove quite
General guidelines for development of small but efficient basis sets for intermolecular interaction calculations have been proposed and tested for simple model systems. It has been demonstrated that the use of overlap matched atomic orbitals (OMAO) leads to significant improvement in the first-order