Orbital relaxation and the third-order induction energy in symmetry-adapted perturbation theory
✍ Scribed by Konrad Patkowski; Krzysztof Szalewicz; Bogumil Jeziorski
- Publisher
- Springer
- Year
- 2010
- Tongue
- English
- Weight
- 383 KB
- Volume
- 127
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
## Abstract Different kinds of improved uncoupled Hartree–Fock methods are proposed for the calculation of second‐order perturbation energies. Using these methods inequalities are derived for the error of the uncoupled procedure with geometric approximation.
Intermolecular interaction energies between fragments of glycopeptide antibiotics and small peptide ligands are evaluated using geometries determined by X-ray crystallography and recently developed methods suitable for application to very large molecular complexes. The calculation of the electrostat