CML760
| CML760 | |
|---|---|
| Computational Quantum Chemistry | |
| Credits | 3 |
| Structure | 2-0-2 |
| Pre-requisites | CML511 or PYL555 or PYL556 or equivalent |
| Overlaps | |
CML760 : Computational Quantum Chemistry
[edit]Overview of quantum chemistry, variational principle and its applications, Hartree-Fock method, density functional calculations, perturbation theory, configuration interactions, multi-configurational self-consistent field (MCSCF), Quantum chemical calculations, chemical reaction pathways, excited state calculations, calculations of spectral properties, ab initio molecular dynamics simulations