⚗ UPCOMING WORKSHOP

Three-Day Online Workshop on
DFT and Its Applications Using Gaussian 16 & GaussView 6

An immersive 3-day hands-on program exploring quantum-chemical calculations — from DFT basics and molecular visualization to spectroscopy, transition states, excited states, and NBO/ONIOM calculations.

📅 Dates

Coming Soon

⏰ Time

TBA (IST)

💻 Format

Online Hands-On

🎓 Level

Beginner – Intermediate

⚛ Upcoming ✉️ Contact Us

🧪 About the Workshop

Step into the exciting world of computational chemistry with our immersive online workshop on Gaussian 16 and GaussView 6! Designed especially for Faculty, Researchers, and Students who are new to computational tools, this session will help you unlock the power of quantum-chemical calculations in a friendly, beginner-focused environment.

You'll explore how to build and visualize molecules in GaussView, set up meaningful Gaussian input files, and interpret output data with confidence. Through hands-on demonstrations and guided practice, you'll gain the essential skills needed to navigate these powerful software packages and begin applying computational methods to your own research.

👥 Who Should Attend?

Ideal for undergraduate and postgraduate students, PhD scholars, faculty members, and researchers in chemistry, pharmacy, materials science, and computational chemistry who want practical DFT skills for research or career advancement. Whether you're curious about computational chemistry or ready to enhance your research toolkit — this is the perfect place to start.

📚 Complete 3-Day Curriculum

Day 1 Introduction to Gaussian 16 & GaussView 6
📝 Assignment 1: Gaussian 16 Input & Output Files

📖 Theory

  • Introduction to Gaussian 16
  • Background of DFT
  • Basis set selection
  • Computational methods overview
  • Introduction to GaussView 6 GUI

🔬 Practical

  • Draw organic & organometallic structures
  • Create Gaussian input files
  • Single point energy calculation
  • Geometry optimisation
  • HOMO-LUMO energy & orbital visualization
  • Electron density surfaces
  • Mulliken charge & global descriptors
  • Q & A Session
Day 2 Spectroscopy, Thermochemistry & Reaction Mechanisms
📝 Assignment 2: Spectroscopic Calculations

🌡️ Spectroscopy

  • Frequency calculations
  • Optimisation + frequency
  • IR & Raman spectra (GaussView)
  • VCD spectra calculation
  • Conformational analysis

⚗ Reaction Mechanics

  • Locating transition states (PES)
  • QST2 and QST3 methods
  • IRC calculation for TS verification
  • Hands-on TS structure determination
  • Q & A Session
Day 3 PES, NMR, TD-DFT, Excited States, NBO & ONIOM
📝 Assignment 3: Modelling Excited States & NMR Calculations

🗺 PES & NMR

  • Redundant internal input for scan
  • PES visualisation
  • NMR calculations

🌈 TD-DFT & Excited States

  • TD-DFT, CIS & ZINDO methods
  • UV-Vis spectrum in GaussView
  • Excitation energies & oscillator strengths
  • Electron density & ESP map (excited states)

🔗 NBO & ONIOM

  • NBO calculations
  • ONIOM calculations
  • Result interpretation
  • Q & A Session

Workshop Registration Fee

UG / PG Student

₹1099 INR

PhD Scholar / Researcher

₹1499 INR

Faculty

₹1999 INR

Includes: Recordings • Study Materials • Certificate • Software Support

⚛ Upcoming ✉️ Contact Us

📥 Study Materials & Resources

All workshop resources will be made available to registered participants. Download links will be activated after registration.

📦

Workshop Study Materials

Slides, input files & datasets

🔒 Coming Soon
📄

Pre-Workshop Requirements

Software setup & prerequisites

🔒 Coming Soon
📋

Workshop Handout

Daily reference guide

🔒 Coming Soon

💡 Registered participants will receive all study materials directly via email before the workshop begins.

🛠️ Software Used

Installation guidance for all required software will be shared with participants before the workshop begins.

⚛️ Gaussian 16
🖥️ GaussView 6
🧬 ChemDraw

👥 Who Should Attend

✓ UG/PG students in chemistry, pharmacy or materials science
✓ PhD scholars needing DFT & computational chemistry skills
✓ Faculty in computational or theoretical chemistry
✓ Researchers new to Gaussian software
✓ Professionals in pharma/chemical R&D

🎯 Learning Outcomes

✓ Build & visualize molecules using GaussView 6
✓ Set up and run Gaussian 16 calculations confidently
✓ Perform geometry optimisation & HOMO-LUMO analysis
✓ Compute IR/Raman spectra & locate transition states
✓ Run TD-DFT, NMR, NBO & ONIOM calculations

✨ What's Included

🎥 Recorded Sessions — All 3 days on-demand
📦 Study Material ZIP — Slides, input files & datasets
🛠️ Software Setup Support — Pre-workshop installation help
🏅 Certificate of Completion — Official workshop certificate
🧬 Real Molecular Datasets — Hands-on with authentic data
👨‍🏫 Expert Instructor Support — Live Q&A every session