CML760: Difference between revisions
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| credits = 3 | | credits = 3 | ||
| credit_structure = 2-0-2 | | credit_structure = 2-0-2 | ||
| pre_requisites = CML511 or PYL555 or PYL556 or equivalent | | pre_requisites = [[CML511]] or [[PYL555]] or [[PYL556]] or equivalent | ||
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Latest revision as of 16:25, 14 April 2026
| CML760 | |
|---|---|
| Computational Quantum Chemistry | |
| Credits | 3 |
| Structure | 2-0-2 |
| Pre-requisites | CML511 or PYL555 or PYL556 or equivalent |
| Overlaps | |
CML760 : Computational Quantum Chemistry
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