About the Workshop
Are you fascinated by the world of computational chemistry and eager to dive into the realm of Gaussian Software? Join us for an enriching online workshop designed exclusively for Faculty/Researchers/Students who are new to computation! This workshop promises to demystify the intricacies of Gaussian 16 & GaussView 6 Software, providing you with a solid foundation and practical skills to navigate the software with confidence.
The workshop will cover the basics of setting up input decks and interpreting output files, the use of the Graphical User Interfaces, and hands-on practice with real computational chemistry problems.
Workshop Schedule
- Background of DFT (Density Functional Theory)
- Basis set selection
- Methods overview
Introduction to Gaussian GUI (GaussView 6)
📝 Assignment 1: Gaussian 16 Input & Output Files
Drawing of Gaussian Input Files
- How to draw Chemical structures in GaussView 6
- Drawing Various Organic and Organometallic Molecular structures
- Making Gaussian Input files
Optimization of Chemical Structures
- Single Point Energy Calculation
- Geometry Optimisation Calculation
- HOMO-LUMO Energy Calculation
- Visualising HOMO-LUMO Orbitals
- Visualising Electron-Density Surfaces
- Calculations and Analysis (HOMO-LUMO analysis, Energy Gap, Mullikan Charge, etc)
- Calculation of Global Descriptors
💬 Q & A Session | 9:00 PM
📝 Assignment 2: Spectroscopic calculations
- Frequency Calculations
- Optimization + Frequency Calculations
- Visualising IR & Raman Spectra Using GaussView
- VCD Spectra calculation
- Conformational Analysis using Gaussian 16
Examining the Mechanics of Chemical Reactions
- Locating Transition States on the Potential Energy Surface Using the QST2 and QST3 Methods
- Intrinsic Reaction Coordinate (IRC) Calculation for verifying Transition States
- Hands-On Practice: Utilising the QST2 and QST3 Approach to Determine the TS Structure
💬 Q & A Session | 9:00 PM
📝 Assignment 3: Modelling Excited States and NMR Calculations
Potential Energy Surface Calculation (PES)
- Introduction to Redundant Internal
- Input for Scan Calculation
- Visualisation of result
NMR Calculations
Modelling Excited States
- Calculating Excited States with TD-DFT, CIS, & ZINDO Methods
- Visualizing UV-Vis Spectrum in GaussView
- Explaining Excitation Energies and Oscillator Strengths
- Visualizing the Electron Density and ESP Map of Excited States Using GaussView
- NBO Calculations
- ONIOM Calculations
💬 Q & A Session | 9:00 PM
Who Should Attend
Faculty members teaching computational chemistry or quantum chemistry
Researchers working in computational chemistry and molecular modeling
Graduate and undergraduate students new to Gaussian software
PhD scholars requiring DFT calculations for their research
Anyone interested in learning computational chemistry tools
Workshop Information
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Duration
3 Days (20-22 February 2025)
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Timing
6:30 PM - 9:00 PM (IST)
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Format
Live online sessions with hands-on practice
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Requirements
Computer with internet connection (4GB RAM recommended)
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Certification
E-certificate upon successful completion
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Materials
Software installation guides, tutorial files, and assignments
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Software
Gaussian 16 & GaussView 6 (Installation support provided)
Learning Outcomes
Understand the fundamentals of Density Functional Theory (DFT)
Master Gaussian 16 and GaussView 6 software interface
Perform geometry optimization and frequency calculations
Calculate and analyze molecular properties (HOMO-LUMO, MEP, etc.)
Model chemical reactions and locate transition states
Perform excited state calculations using TD-DFT
Generate and interpret spectroscopic data (IR, Raman, UV-Vis, NMR)
Complete hands-on assignments with real molecular systems