|Scientific Organization Pioneering in Computational Science Research|
+91 97909 69349
Thu, 26 May
|Online Workshop [Live + Recordings]: CCO
7-Days Computational Chemistry using ORCA (CCO)
Speaker: Dr. Nikhil Aggarwal [Head, Centre for Advanced Computational Chemistry Studies], Ph. D. [IIT Madras], M.Sc. & B.Sc. [Delhi University]

Time & Location
26-May-2022, 11:00 am IST – 01-Jun-2022, 12:00 pm IST
Online Workshop [Live + Recordings]: CCO
About the event
- 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:
- 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
- Day 2: Geometry Optimization, Predict stability, Dipole moment, Solubility, Frequency (IR Spectrum), Vibrational frequencies, Visualization of Vibrational Modes: Stretching vs. Bending
- 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
- Day 4: Solvent stabilization energy, Transition Dipole Moment, excited state dipole moment, Hardness, softness, chemical potential, electronegativity and electron affinity
- Day 5: Single-Point Energy, Potential Energy Diagrams, Interaction Energies
- Day 6: Reaction mechanisms, Transition state structures, Activation Energy
- 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
Schedule
121 hoursComputational Chemistry using ORCA: CCO
online
Tickets
Price
Quantity
Total
International Participant
₹3,500.00
+₹87.50 service fee
7-Days Workshop on Computational Chemistry using ORCA (CCO): Build your Computational Chemistry Lab without Funding
₹3,500.00
+₹87.50 service fee
0₹0.00
Faculty Registration
₹1,500.00
+₹37.50 service fee
7-Days Workshop on Computational Chemistry using ORCA (CCO): Build your Computational Chemistry Lab without Funding
₹1,500.00
+₹37.50 service fee
0₹0.00
Student Registration
₹1,000.00
+₹25.00 service fee
7-Days Workshop on Computational Chemistry using ORCA (CCO): Build your Computational Chemistry Lab without Funding
₹1,000.00
+₹25.00 service fee
0₹0.00
Total
₹0.00