Master Computational Chemistry Simulations with Gaussian

Unlock the power of Gaussian for computational chemistry simulations in solving problem—designed for complete beginners

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

Requirements
- No prior experience is needed, you will learn everything here in this course

Description
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 tocomputational 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 ahands-on, practical approachto 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 tobuild input files, run simulations, and interpret Gaussian outputto extract valuable chemical insights.

We'll cover tasks such asgeometry 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 tointerpret 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 toreproduce 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 toconvert 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 theskills and confidenceto use Gaussian in a meaningful and productive way.

Who this course is for:
- Undergraduate and graduate students in chemistry, biochemistry, materials science, or related fields who want to start using computational tools
- Researchers and lab scientists looking to integrate quantum chemistry simulations into their work
- Complete beginners with no prior experience in computational chemistry or Gaussian
- Educators or teaching assistants who want a clear, structured way to explain computational methods
- Professionals in chemistry-related industries interested in molecular modeling, drug discovery, or materials design
- Anyone curious about how to simulate and analyze molecules using quantum chemistry methods
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