7-Days Computational Chemistry using ORCA (CCO)

• Download complete brochure by clicking here.
• Join our WhatsApp group for immediate response.
• Daily 1 Hr session for 7 Days.
• Recordings will be shared after every Live session.

We are glad to announce Online Training/Workshop on Computational Chemistry using ORCA: A Free and a Powerful software for DFT Studies. The above workshop is planned so as to reduce the dependency on highly expensive Computational Chemistry Softwares. After practicing on this powerful platform, one can build their own Computational Chemistry Lab without any Funding. It is highly beneficial for all Independent Professor, Research Scholar and college students.

The detailed List of Properties to be covered in 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, Molecular Structure Building, Pre-optimization
2. Day 2: Geometry Optimization, Predict stability, Dipole   moment, Solubility, Frequency (IR Spectrum), Vibrational frequencies,   Visualization of Vibrational Modes: Stretching vs. Bending
3. Day 3: Thermochemical data:   Internal Energy, Enthalpy, Entropy, Gibb’s Free Energy, Excited   states and UV spectra, allowed vs forbidden transitions, Molecular orbital   analysis HOMO vs. LUMO, Solvent effect: Implicit model vs. explicit mode
4. Day 4: Solvent stabilization energy, Transition Dipole   Moment, excited state dipole moment, Hardness, softness, chemical potential,   electronegativity and electron affinity
5. Day 5: Single-Point Energy, Potential Energy Diagrams,   Interaction Energies
6. Day 6: Reaction mechanisms, Transition state structures,   Activation Energy
7. Day 7: 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