Download Master Computational Chemistry Simulations with Gaussian 2025
Master Computational Chemistry Simulations with Gaussian software video course download, Unlock the power of Gaussian for computational chemistry simulations in solving problem. Are you interested in chemistry and curious about how modern researchers simulate molecules and chemical reactions on a computer? This course is your complete, 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, 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.
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
General Comments
- General comments
- Display format settings of GaussView
- Classification of Computational Chemistry Methods and Softwares
Drawing structures using GaussView
- Drawing the molecule of n-hexane using GaussView
- Drawing the Structure of Binaphthalene Based Molecule
- Drawing the Structure of a Transition Metal Complex
- Drawing Nitrobenzene Molecule
- Drawing an Oligopeptide Molecule
- Nucleoside and Biological Molecules
- Ghost and Dummy Atoms
Obtaining and Drawing Structures of Complex Molecules
- Obtaining Structure from Crystallographic Information FIle (CIF)
- Structure from Cartesian Coordinates of a Published Article
- Drawing the Structure of a Complex Natural Product
Optimization of Minima and their Characterization
- Setting_up Methane Optimization
- Analyzing Methane Input file in Notepad
- Components of a Gaussian input file
- Analyzing Optimization Process in GaussView
- Analyzing Optimization Results Summary in GaussView
- Convergence criteria of optimization in Gaussian
- Convergence Criteria and Optimization Process
- Exctracting Charges, Dipole Moments and Energies from the Log file
- Frequency Calculation of Methane
- Vibrational Mode Analysis for Methane
- Electronic, thermal, zero point and Gibbs Free energies and Enthalpies
- IR spectrum plotting and exporting data and spectrum using GaussView
Z-Matrix and Potential Energy Surface Scan
- Z-Matrix explanation
- Rigid Scan of C-C bond length in ethane
- Analyzing the output of a rigid scan
- Potential Energy Surface of N2 Molecule
- Potential Energy Surface of Ozone to isoozone
- Relaxed Scan
- Relaxed scan to guess Transition State for Keto Enol Tautomerization
Modelling a transition state
- Keto-enol tautomerization transition state-Guess structure from the relaxed scan
- Characterizing a transition state
- Confirmation of a transition state by Frequency Analysis
- Normal mode analysis of transition state for SN2 reaction
- Transition state through synchronous transition method
Spectroscopic Properties
- Input file for UV calculation
- Ananlyzing UV results, generate spectrum and export reults
- NMR spectrum calculations and analysis
Orbital analysis and Molecular Electrostatic Potential
- Running orbital calculations for Benzene
- Orbital analysis from the output file of benzene
Restricted, Unrestricted and Restricted Open HF calculations & Spin Contaminatio
- Restricted open and unrestricted HF
- RHF, UHF and ROHF calculations for twisted ethene
Post Hartee Fock method calculations
- Calculations with CCSD(T)
Density functional theory
- DFT functionals by their classification and construction
- Applying different functionals and Basis sets in a calculation
- Keywords for DFT functionals and the caution required
Basis sets
- Polarization and Diffuse functions in basis sets
- Pseudopotential basis sets
- Applying mixed basis set in a calculation
- basis set exchange
Automation
- Automation -Apprach 1
- Automation-Approach 2
Understanding Computational Methodology of a Research Article
- Research Paper I-Computational Methodology
Cost and Accuracy
- Cost and accuracy of Ab Initio (HF and post HF) and DFT methods and their limit
- Typical errors of different methods and the suitable choice of method for calc
Approaches to reduce computational cost
- Approach 1-Truncation
- Mixed Basis set
- Mixed level method
- Computational Resources
- MultiLayered methods (ONION, QM/MM)
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
Course details
- Video quality: MP4 | Video: h264, 1280 × 720
- Audio quality: Audio: AAC, 44.1 KHz, 2 Ch
- Last updated 05/2025
- Video duration: 5h 58m
- Number of lessons: 17 sections, 65 lectures
- Language: Language: English
- Compressed file size: 2.2 GB
