7-Days Online Workshop/FDP on DFT Computation of Molecules using Gaussian Software Package (DFT-G)

• Download complete brochure by clicking here.
• Daily 1.0 Hr session for 7 Days.
• Recordings will be shared after every Live session.

Detailed Day wise Schedule

14 May 2024: Day 1 - Session 1: Fundamentals

• Introduction to Computational Science: Quantum Mechanical vs. Molecular Mechanical Calculations
• Density Functional Theory (DFT)
• Molecular size vs. accuracy vs. Time factor
• Molecular Structure Building
• Pre-optimization (Classical Mechanical Modelling)

15 May 2024: Day 2 - Session 2: Molecular Structural Optimization

• Basis Sets and Functional
• Geometry/Structure Optimization 
• Solvent effect: Implicit model vs. Explicit mode, Solvent Mixtures
• Energy Convergence

16 May 2024: Day 3 - Session 3: Frequency (IR Computation)

• Predict Stability
• Dipole Moment Vector, Solubility
• Vibrational frequencies (IR Spectrum)
• Visualization of Vibrational Modes: Stretching vs. Bending
• Asymmetric vs. Symmetric Stretching
• Negative Frequencies
• Frequency Shift on: Intermolecular interaction, Adsorption of molecule on surface, Metal Complexation

17 May 2024: Day 4 - Session 4: UV-Vis and Raman Spectra Computation

• Raman Spectrum Calculation
• UV spectra, TD-DFT calculations
• Singlet vs. Triplet excited states
• Allowed vs Forbidden transitions, Multimolecular Orbital Transition
• Energy Level Diagram
• Photovoltaic activity
• Molecular orbital analysis HOMOs vs. LUMOs, Orbital Contribution

18 May 2024: Day 5 - Session 5: NMR Spectrum Computation

• Hardness, Softness, Chemical Potential, Electronegativity and Electron Affinity
• NMR Spectrum Calculation (C13, H1), Chemical Shift.

19 May 2024: Day 6 - Session 6: Adsorption (Intermolecular Interactions

• Adsorption: Intermolecular interactions between Adsorbate and Adsorbent
• Single-Point Energy Calculation
• Potential Energy Surface Diagrams
• Deformation energy, Optimized Binding Distances

20 May 2024: Day 7 - Session 7: Chemical Reaction Thermodynamics

• Reaction Mechanism
• Enthalpy of reactions: Exothermic vs. Endothermic
• Transition State Structures
• Activation Energy
• Intermediates

Salient Features:

• Eligibility: Candidate must have knowledge of science  (not less than under-graduation level)
• Hands-on-Training will be taken via online mode: Platform-Zoom
• Registered candidates can submit a short report (template will be provide) for further screening
• E-certificates will be provided to all registered participants
• Training will be provided on Windows Operating system
• Programming and coding knowledge is not required for above training.
• Lecture Mode: English