Credits: 3 (2-0-2)
Prerequisites: CML511 or PYL555 or PYL556 or equivalent
Description
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
Prerequisite Tree
flowchart TD
CML760-924[CML760]
CML760-924 --- Or925[Any one of]:::empty
Or925 -.-> CML511-926[CML511]
Or925 -.-> PYL555-927[PYL555]
Or925 -.-> PYL556-928[PYL556]
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