• views: 141
• date: 30 May 2025
• posted by: 0nelove

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 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 structureWhether 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.
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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