About the Workshop
Are you fascinated by the world of computational chemistry and eager to dive into the realm of ChemDraw and 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 ChemDraw, Gaussian 16 & GaussView 6 Software, providing you with a solid foundation and practical skills to navigate the software with confidence.
The workshop will be aimed at Faculty/Researchers/Students and 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 Density Functional Theory (DFT)
- Basis set selection (STO-3G, 6-31G, cc-pVTZ, etc.)
- Methods overview (HF, MP2, DFT, Hybrid Functionals)
- Gaussian 16 & GaussView 6 installation
- ChemDraw (Trial version) setup
📝 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
- Single Point Energy Calculation
💬 Q & A Session | 9:00 PM
📝 Assignment 2: Working with ChemDraw
- Accurately represent organic, organometallic, polymeric and biopolymer materials
- Construct correct IUPAC names
- Paste peptide, DNA and RNA sequences with chemical interpretation
- Generic structures and highlight colours
- 3D Cleanup, shortcuts and hotkeys
- Conversion of structure from 2D to 3D
- Conversion of structure to name and name to structure
- Prediction of ¹H and ¹³C NMR shifts
- Save and copy as 3D printable format (.3MF)
📝 Assignment 3: Working with Chem3D
Chem3D Features
- Visualize 2D molecules in 3D
- Display properties like bond length, bond angles, dihedral angles and close contacts
- Compute various properties with associated computational engines
💬 Q & A Session | 9:00 PM
📝 Assignment 4: Working with ChemDraw/Excel
- Add chemical structures, reactions, and other data from ChemDraw to Excel worksheet
- Build and manipulate structures
- Calculate any of a vast array of chemical properties
- Examine search results from an SD file
📝 Assignment 5: Optimization of Chemical Structures
Optimization of Chemical Structures
- Single Point Energy Calculation
- Geometry Optimization Calculation
- HOMO-LUMO Energy Calculation
- Visualizing HOMO-LUMO Orbitals
- Visualizing Electron-Density Surfaces
- Calculations and Analysis (HOMO-LUMO analysis, Energy Gap, Mulliken Charge, etc.)
- Calculation of Global Descriptors
- Optimization of Metal complexes
- Calculations using two different basis sets
📝 Assignment 6: Spectroscopic Calculations
Spectroscopy and Thermochemistry
- Frequency Calculations
- Optimization + Frequency Calculations
- Visualizing IR & Raman Spectra Using GaussView
- Mixture Spectra visualization
- Molecular Electrostatic Potential (MEP) Diagram
- Solvation Energy Calculation
💬 Q & A Session | 9:00 PM
📝 Assignment 7: Reaction Mechanism Modelling
- VCD Spectra calculation
- Conformational Analysis using Gaussian 16
- Effect of temperature and pressure
Examining the Mechanics of Chemical Reactions
- Locating Transition States on the Potential Energy Surface Using QST2 and QST3 Methods
- Intrinsic Reaction Coordinate (IRC) Calculation for verifying Transition States
- Hands-On Practice: Utilizing the QST2 and QST3 Approach to Determine the TS Structure
Potential Energy Surface Calculation (PES)
- Introduction to Redundant Internal Coordinates
- Input for Scan Calculation
- Visualization of results
💬 Q & A Session | 9:00 PM
📝 Assignment 8: Modelling Excited States and NMR Calculations
- NMR Calculations
- TDDFT calculations
Modelling Excited States
- Calculating Excited States with TD-DFT, CIS, & ZINDO Methods
- Visualizing UV-Vis Spectrum in GaussView
- Fluorescence spectra calculation
- Emission spectra calculation
- Explaining Excitation Energies and Oscillator Strengths
- Visualizing the Electron Density and ESP Map of Excited States
- NBO Calculations
- ONIOM Calculations
- Batch Calculations
💬 Q & A Session | 8:30 PM
Who Should Attend
Faculty members teaching computational chemistry or molecular modeling
Researchers working in drug discovery and materials science
Graduate and undergraduate students in chemistry, pharmacy, and biotechnology
PhD scholars requiring ChemDraw and Gaussian for their research
Anyone interested in mastering computational chemistry software
Workshop Information
📅
Duration
5 Days (22-26 July 2024)
⏰
Timing
6:30 PM - 9:00 PM (IST)
🎥
Format
Live online sessions with hands-on practice
💻
Requirements
Computer with internet connection (4GB RAM recommended)
📜
Certification
E-certificate upon successful completion
📚
Materials
Software guides, tutorial files, and 8 assignments
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Software
ChemDraw, Gaussian 16 & GaussView 6
Learning Outcomes
Master ChemDraw for professional molecular structure drawing
Understand Density Functional Theory (DFT) fundamentals
Perform geometry optimization and frequency calculations
Calculate molecular properties (HOMO-LUMO, MEP, global descriptors)
Model chemical reactions and locate transition states
Perform excited state calculations using TD-DFT
Generate spectroscopic data (IR, Raman, UV-Vis, NMR, VCD)
Complete 8 hands-on assignments with real molecular systems
Integrate ChemDraw with Excel for data management
Perform advanced calculations (NBO, ONIOM, PES scanning)