Computational Chemistry using Gaussian Software [CCG]

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• Daily 1 Hr session for 10 Days.
• Recordings will be shared after every Live session.

We are glad to announce Online Training/Workshop on Computational Chemistry using Gaussian Software (CCG). Gaussian is most widely used software in the discipline of computational chemistry. The above workshop is planned to highly encourage Professors, Research Scholar and College students to work in the above discipline. After practicing on this powerful platform, one can build their own Computational Chemistry Lab. Please see the detailed list of topics and register accordingly.

The detailed List of Properties to be covered in (CCG) workshop are:

1. Day 1: Software installation, Introduction to Computational   Chemistry: Quantum Chemical Calculation and Molecular Mechanical Calculation,   Density Functional Theory, Molecular size vs. accuracy vs. Time factor, Basis   Sets and Functionals
2. Day 2: Molecular Structure Building, Pre-optimization,   Geometry Optimization
3. Day 3: Predict stability, Dipole moment, Solubility, Frequency   (IR Spectrum), Vibrational frequencies, Visualization of Vibrational Modes:   Stretching vs. Bending, Raman Spectrum Calculation
4. Day 4: Thermochemical data:   Internal Energy, Enthalpy, Entropy, Gibb’s Free Energy, Excited   states and UV spectra, allowed vs forbidden transitions, MEP diagrams, ESP   Diagrams, Hardness, softness, chemical potential, electronegativity and   electron affinity
5. Day 5: Molecular orbital analysis HOMO vs. LUMO, Solvent   effect: Implicit model vs. explicit mode, , Orbital Contribution, Transition   Dipole Moment, excited state dipole moment
6. Day 6: NBO calculations, NMR Spectrum Calculation, solvent   stabilization energy
7. Day 7: Fluorescence and Phosphorescence property Simulation,   Excited States (Singlet and Triplet) Calculation: Jablonski Diagram
8. Day 8: Single-Point   Energy, Potential Energy Diagrams, Interaction Energies,
9. Day 9: Reaction   mechanisms, Transition state structures, Activation Energy
10. Day 10: Electron and Hole Density Distribution Maps: Charge   Transfer: LMCT or MLCT

Salient Features:

• Eligibility: Candidate must have knowledge of chemistry (not less than under-graduation level)
• Workshop will be taken via online mode: Platform-Zoom
• 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 workshop.
• Lecture Mode: English