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Computational Quantum Chemistry
Online
12 Weeks
Free Quick Facts
| Medium Of Instructions | Mode Of Learning | Mode Of Delivery |
|---|---|---|
| English | Self Study | Video and Text Based |
Courses and Certificate Fees
| Fees Informations | Certificate Availability | Certificate Providing Authority |
|---|---|---|
| INR 1000 | yes | IIT Bombay |
The Syllabus
- Why computational chemistry?
- Recapitulation of the basics of quantum mechanics and introduction to ORCA program package
- Installing ORCA and running your first calculations
- Hartree-Fock Approximation and Basis Set
- Open-Shell Systems and Spin
- Installing Avogadro, Visualization of orbital and population
- Electron Correlation, MP2 and Coupled Cluster
- Lower scaling approximation
- Localized orbital based method
- Geometry Optimization
- Finding transition states
- Conformational search and surface scan
- Density Functional Theory
- Various DFT functional and converging difficult calculations
- Conceptual DFT and Reactivity
- Semi-empirical methods
- Environmental Effect, implicit and explicit solvation
- Relativistic effect and spin-orbit coupling
- Basis set incompleteness error and counterpoise correction
- Vibrational spectroscopy, IR, and Raman spectra
- Visualization of vibrational modes
- Excited State and UV-Vis Spectroscopy
- Visualizing excited state, difference density, and natural transition orbital
- X-ray spectroscopy
- Electronic Circular Dichroism Spectroscopy
- NMR spectroscopy
- Predicting EPR
- Molecular Mechanism
- Molecular Dynamics Simulation
- Multiscale-Simulation QM/MM
- Multi-reference method CASSCF:
- Choosing an appropriate active space
- Perturbational and CI correction
- Energy decomposition analysis
- Beyond Born-Oppenheimer approximations
- Understanding the pitfalls of the calculations