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Week - 1 |
Introduction to computational chemistry, fundamental concepts and applications |
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Week - 2 |
Introduction to molecular modeling and drawing two-dimensional molecular structures using ChemDraw |
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Week - 3 |
Construction and visualization of three-dimensional molecular structures using GaussView |
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Week - 4 |
Quantum chemical calculation methods: Introduction to semi-empirical, ab initio and DFT methods |
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Week - 5 |
Introduction to Gaussian software, selection of computational methods and basis sets |
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Week - 6 |
Preparation of Gaussian input files and molecular geometry optimization |
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Week - 7 |
Vibrational frequency calculations and verification of optimized molecular structures |
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Week - 8 |
Molecular orbital theory and HOMO-LUMO analyses |
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Week - 9 |
Electronic structure analyses and calculation of molecular properties |
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Week - 10 |
Generation and interpretation of molecular electrostatic potential (MEP) maps |
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Week - 11 |
Introduction to time-dependent density functional theory (TD-DFT) |
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Week - 12 |
Calculation of electronic excitations and UV-Vis spectra using TD-DFT |
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Week - 13 |
Visualization and analysis of computational results using Gaussian and GaussView |
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Week - 14 |
Integrated computational chemistry applications on selected molecules and evaluation of results |