Date
10 - 17 November 2025
Time
07.30 pm IST
About the Workshop
The One-Week Online Workshop on ORCA Quantum Chemistry Package is designed to provide participants with a comprehensive understanding of modern computational chemistry techniques using ORCA package. ORCA is a versatile, efficient, and widely used electronic structure software package for performing quantum chemical calculations, particularly density functional theory (DFT) and related methods.
Target Audience
Students, Researchers and faculty members of Biology, Chemistry, Physics and material science
Key Topics:
- Introduction to ORCA, Installation & Workflow
- Electronic Structure Calculations
- Visualizing Molecular Orbitals
- Frequency Calculation
- Absorption spectrum (TDDFT) Calculation
- Transition State Calculation
- NMR/EPR Spectra Calculation
Features
Step-by-step Simulation Workflows
Assignments and Practical Exercises
Recordings will be available.
- eCertificate will be provided
Optional HPC Access
Participants can avail remote High-Performance Computing (HPC) access for 1 month to run their simulations efficiently with a nominal fee of Rs. 2500.
Recordings & Certificate
- Recordings of live sessions will be available for future reference.
- Participants will receive an e-certificate of completion.
Course Plan
Schedule
One-Week Workshop on ORCA Package
Day & Time
Session
Topics
Link
- Day 1, 07.30 pm
- Introduction to DFT & ORCA
- Introduction to DFT
- Installation of ORCA
- Modelling of structures
- Organic/Inorganic/Bio/Nano
- Input file generation
- Day 2, 07.00 pm
- Electronic Structure Calculations
- Geometry Optimization
- Output file analysis
- Visualizing Molecular Orbitals
- Day 3, 07.30 pm
- Frequency Calculation using ORCA
- Input file generation
- Output file and IR Spectrum
- Day 4, 07.30 pm
- Absorption spectrum (TDDFT) using ORCA
- Input file generation
- Solvent effect
- Visualization of spectrum
- Day 5, 07.30 pm
- Transition State Calculation using ORCA
- Input file generation
- IRC Calculation
- Day 6, 07.30 pm
- EPR Spectra and NMR Spectra Calculations
- Input file generation
- Result analysis
Resource Person
Dr. Azaj Ansari
Assistant Professor
Department of Chemistry
Central University of Haryana, India
Dr. Bibhab Majumdar
Assistant Professor, Department of Chemistry, School of Advanced Sciences, VIT-AP University
Registration
Registration Fee
Registration Fee: Rs. 2000
SIAS Research Forum Members
Faculty Members: Rs. 1600
Student members: Rs. 1800
Additional HPC Charge: Rs. 2500 (optional)
Feedback from the participants
We will update this part after the compltion of the workshop!