Unlock the power of Gaussian for computational chemistry simulations in solving problem—designed for complete beginners
Are you interested in chemistry and curious about how modern researchers simulate molecules and chemical reactions on a computer? This course is your complete, beginner-friendly introduction to computational chemistry simulations using Gaussian, one of the most widely used quantum chemistry software tools in academia and industry.
What you’ll learn
- Understand the fundamentals of computational chemistry and its real-world applications.
- Set up and run quantum chemistry simulations using Gaussian GaussView software.
- Build input files for tasks generally required for research projects like geometry optimization, frequency, energy and spectroscopic properties calculations.
- All possible apporaches to model transition states and studying reaction mechanisms.
- Choose the right theoretical methods (e.g., HF, DFT) and basis sets for various molecular systems.
- Analyze and interpret Gaussian output files to extract meaningful chemical insights.
- Troubleshoot common errors and optimize simulations for accuracy and efficiency.
- Understanding computational methodology and extracting useful information from the research articles in the field of computational chemistry.
- Gain confidence to apply computational tools in academic, research, or industrial settings — even with no prior experience.
Course Content
- Introduction –> 1 lecture • 7min.
- Installation and General Comments –> 4 lectures • 30min.
- Drawing structures using GaussView –> 8 lectures • 28min.
- Obtaining and Drawing Structures of Complex Molecules –> 3 lectures • 23min.
- Optimization of Minima and their Characterization –> 12 lectures • 44min.
- Z-Matrix and Potential Energy Surface Scan –> 9 lectures • 1hr 6min.
- Modelling a transition state –> 6 lectures • 29min.
- Spectroscopic Properties –> 3 lectures • 16min.
- Orbital analysis and Molecular Electrostatic Potential –> 2 lectures • 8min.
- Restricted, Unrestricted and Restricted Open HF calculations & Spin Contaminatio –> 3 lectures • 11min.
- Post Hartee Fock method calculations –> 1 lecture • 4min.
- Density functional theory –> 3 lectures • 17min.
- Basis sets –> 4 lectures • 26min.
- Automation –> 2 lectures • 10min.
- Understanding Computational Methodology of a Research Article –> 1 lecture • 7min.
- Cost and Accuracy –> 2 lectures • 25min.
- Approaches to reduce computational cost –> 5 lectures • 26min.
Requirements
Are you interested in chemistry and curious about how modern researchers simulate molecules and chemical reactions on a computer? This course is your complete, beginner-friendly introduction to computational chemistry simulations using Gaussian, one of the most widely used quantum chemistry software tools in academia and industry.
Designed for students, early-career researchers, and anyone with no prior experience, this course takes a hands-on, practical approach to help you understand and apply core concepts in computational chemistry. You’ll start by learning what computational chemistry is, why it matters. Then, step by step, you’ll learn how to build input files, run simulations, and interpret Gaussian output to extract valuable chemical insights.
We’ll cover tasks such as geometry optimization, energy calculations, frequency analysis, spectroscopic studies including NMR, IR, UV, fluorescence, phosphorescence, reaction mechanisms by studying all possible apporaches to model transition states, and more, with guided examples and clear explanations. You’ll also learn how to select appropriate theoretical methods (like DFT or Hartree–Fock) and basis sets, even if you’ve never encountered them before.
To bridge theory with real-world applications, you’ll explore how to interpret and evaluate Gaussian results in the context of published research articles, helping you connect simulations to experimental chemistry. In this course, you will learn how to reproduce results of a published research article because you will be walked through computational methodology of a number of research articles and useful information will be extracted. Moreover, you will learn how to convert text file (such as cartesian axes) from the literature in a published article into molecular structure
Whether you’re working on a class project, planning a thesis, or preparing for lab-based research, this course will give you the skills and confidence to use Gaussian in a meaningful and productive way.