| Educational guide Faculty of Chemistry |
english |
| Synthesis, Catalysis and Molecular Design (2013) |
 Subjects |
| THEORETICAL METHODS FOR DETERMINING ELECTRONIC AND MOLECULAR STRUCTURE |
| Contents |
| IDENTIFYING DATA | 2018_19 |
| Subject | THEORETICAL METHODS FOR DETERMINING ELECTRONIC AND MOLECULAR STRUCTURE | Code | 13685206 | |||||
| Study programme |
|
Cycle | 2nd | |||||
| Descriptors | Credits | Type | Year | Period | ||||
| 4.5 | Optional | AN |
||||||
| Competences | Learning aims | Contents |
| Planning | Methodologies | Personalized attention |
| Assessment | Sources of information | Recommendations |
| Topic | Sub-topic |
| 1. Mean field wave function methods. Hartree-Fock and semiempirical methods. |
|
| 2. Correlated wave function methods. Configuration interaction (CI), Perturbation theory (PT), Coupled-Cluster methods (C) Multiconfigurational methods Valence Bonding Theory (VB). |
|
| 3. Density Function Theory (DFT). Khon-Sham Theory. Exchange and Correlation Potentials. Hybrid and metahybrid functionals. Dispersion. |
|
| 4. Basis sets. Slater-type and Gaussian atomic orbitals Plane waves. Effective core potentials. |
|
| 5. Force fields methods. Parametrization schemes: AMBER, CHARMM, GROMOS, UFF, etc. |
|
| 6. Hybrid methods: QM/MM, ONIOM |
|
| 7. Relativistic methods. The Dirac equation. Two component approach. Zeroth order regular approximation (ZORA) and Douglas-Kroll-Hess transformation (DKH). Scalar relativistic effects and spin-orbit coupling (SOC). |
