Free AI Website MakerExplore our comprehensive Gaussian and GaussView tutorials, designed for students, researchers, and professionals in computational chemistry. These tutorials guide you through setting up calculations, visualizing molecular structures and properties, analyzing vibrational frequencies, and interpreting results with ease. With clear, practical examples and step-by-step explanations, you can quickly gain hands-on experience using Gaussian software and the GaussView interface. Perfect for beginners and advanced users alike, these tutorials help you streamline your computational chemistry workflow and build confidence in performing accurate molecular simulations.
Kickstart Gaussian the right way! In this beginner-friendly tutorial, I introduce the GaussView interface, show how to draw a cobalt (transition-metal) complex, and set up & run a geometry optimization in Gaussian—all inside GaussView. Perfect for students and researchers entering computational/quantum chemistry with practical, reproducible steps.
🗣️ Language: Urdu — English captions available.
What you’ll learn
GaussView UI essentials (building, selecting, editing)
Drawing a cobalt complex quickly and cleanly
Setting up a Gaussian optimization from GaussView
Submitting the job and checking results/output basics
Ideal for: DFT/ab initio beginners, molecular modeling learners, and anyone who wants a fast, visual route to running Gaussian jobs with GaussView.
In this tutorial, Dr. M. A. Hashmi shows how to visualize and interpret Gaussian output files using GaussView. Learn how to explore molecular properties, analyze vibrational frequencies, check molecular charges, and understand dipole moments step by step. This video is perfect for students, researchers, and beginners in computational chemistry who want to quickly master the art of reading Gaussian results visually and efficiently.
What you’ll learn
How to open and explore Gaussian output files in GaussView
Visualizing molecular properties (charges, dipoles, orbitals, etc.)
Checking and interpreting vibrational frequencies
Understanding dipole moments and molecular charges
Making the most of GaussView for efficient analysis
In this tutorial, Dr. M. A. Hashmi explains how to visualize Molecular Orbitals (MOs) and Electrostatic Potential (ESP) Maps using GaussView. You’ll learn how to generate and interpret ESP surfaces from checkpoint (.chk) files, and how to display molecular orbitals for deeper insight into electronic structure.
What you’ll learn:
How to create and visualize Molecular Orbitals in GaussView
Drawing and analyzing Electrostatic Potential Maps from Gaussian chk files
Understanding electron density distribution and charge separation
Practical steps for interpreting ESP maps in computational chemistry
🗣️ Language: Urdu — English captions available
In this tutorial, Dr. M. A. Hashmi demonstrates how to draw 2D contour plots and visualize Molecular Orbital (MO) Energy Level diagrams using GaussView. Learn step-by-step how to work with Gaussian chk/fchk files to generate contour surfaces and analyze orbital energy levels.
What you’ll learn:
Creating and interpreting 2D contour plots in GaussView
Visualizing MO energy diagrams for Gaussian calculations
Using chk and fchk files to plot surfaces
Practical tips for exploring molecular electronic structure
🗣️ Language: Urdu — English captions available
In this tutorial, Dr. M. A. Hashmi demonstrates how to build complex molecules using GaussView. Learn practical techniques for drawing and constructing challenging molecular structures, including complex natural products that cannot be easily drawn with simple tools.
What you’ll learn:
Step-by-step process for building complex molecules in GaussView
Tips for handling large and intricate structures
Practical tricks for constructing natural products and advanced molecules
How to prepare these structures for Gaussian calculations
In Tutorial 06, I describe the concept of Potential Energy Surface (PES) scans in Gaussian and explain the difference between rigid and relaxed scans. You will also learn step by step how to set up a rigid PES scan in GaussView. This tutorial is especially useful for beginners who want to understand molecular conformations and systematic energy scans in Gaussian.
📌 Topics Covered:
What are rigid vs relaxed PES scans?
Setting up rigid scans in GaussView
Understanding PES in Gaussian
In this tutorial, I explain Potential Energy Surface (PES) scans in Gaussian with a focus on relaxed scans. You’ll learn the difference between rigid vs. relaxed scans and how to set up a relaxed PES scan in GaussView. Relaxed scans are particularly useful for exploring reaction pathways, torsional profiles, and minimum energy conformations since the geometry is optimized at each step.
What you’ll learn
Difference between rigid and relaxed PES scans
Step-by-step setup of a relaxed scan in GaussView
Choosing coordinates for scanning (bond, angle, dihedral)
Running Gaussian jobs and interpreting the energy landscape
Applications in conformational and reaction pathway studies
Learn how to analyze chemical reactions using Gaussian in Tutorial 08 with Dr. M A Hashmi.
This tutorial covers finding reaction energetics, identifying transition states (TS), exploring reaction pathways, and drawing the final energy diagram. Using an SN2 reaction as an example, you will understand step-by-step how to calculate and visualize reaction mechanisms with Gaussian.
Perfect for chemistry students, computational chemists, and anyone interested in reaction modeling.
In this tutorial, I explain how to perform a two-step Gaussian calculation where you first optimize a molecule at a double zeta basis set and then compute its single point energy at a higher-level triple zeta (or larger) basis set. This approach is especially useful for large molecules where a full optimization at a triple zeta basis set would be too costly.
What you’ll learn in this video:
Why double zeta optimization + triple zeta single point is efficient
How to set up the Gaussian input file correctly
Step-by-step method to combine geometry optimization and single point energy
Practical tips to save computational resources without losing accuracy
In this tutorial, I explain how to set up an Intrinsic Reaction Coordinate (IRC) calculation in Gaussian starting from an optimized transition state structure. IRC calculations allow you to trace the pathway from a transition state to both the reactant and product sides, helping you clearly visualize and understand the reaction mechanism.
What you’ll learn in this video:
Basics of IRC (Intrinsic Reaction Coordinate) in Gaussian
How to prepare the input file for IRC from a transition state
Step-by-step guide to running an IRC calculation
How to interpret and visualize the reaction path in Gaussian
In this tutorial, I explain how to use the Quadratic Synchronous Transit (QST2) method in Gaussian to locate transition states (TS). The QST2 approach is a powerful way to identify TS structures when you have the reactant and product geometries available.
What you’ll learn in this video:
Introduction to the QST2 method in Gaussian
How QST2 helps in finding transition states
Step-by-step setup of a QST2 input file
Tips to improve convergence and accuracy
Applications in studying chemical reaction mechanisms
In this tutorial, I explain how to perform Natural Bond Orbital (NBO) calculations in Gaussian. Learn how to set up the NBO calculation, run it, and extract detailed information from the NBO log file, including:
Natural charges and electron distribution
Bonding and antibonding orbitals
Hybridization states of atoms
Second-order perturbation analysis (E2 analysis)
Applications of NBO analysis in understanding molecular bonding and stability
This video is highly useful for students, researchers, and computational chemists who want to gain deeper insights into chemical bonding using Gaussian and NBO theory.
In this tutorial, I provide a detailed guide on analyzing Natural Bond Orbital (NBO) results in Gaussian. Learn how to carefully read and interpret the NBO log file, including:
Atomic charges and population analysis
Hybridization of orbitals
Donor–acceptor interactions and stabilization energies
Second-order perturbation analysis (E2 energies)
Wiberg bond indices (WBI) and bond order insights
This in-depth session will help you understand the chemical meaning behind the NBO output and connect it to bonding, stability, and electronic structure. Perfect for researchers and students working with Gaussian, DFT, and quantum chemistry.
In this tutorial, I explain how to model the Diels–Alder reaction using Gaussian. This pericyclic reaction is demonstrated with the example of cyclopentadiene and ethene, where I guide you step by step to set up the calculation, locate the transition state (TS), and understand the reaction profile.
Key topics covered:
Basics of Diels–Alder (pericyclic) reactions in computational chemistry
Setting up reactants and transition state in Gaussian
Understanding reaction pathways and energy profiles
Practical demonstration for students and researchers
This tutorial is highly useful for learners of computational chemistry, DFT methods, and reaction mechanism modeling.
In this tutorial, I demonstrate how to set up a scan calculation in Gaussian using GaussView for oxymyoglobin. The focus is on modeling the binding of oxygen to myoglobin and exploring the energy profile of oxygen attachment in both bent and linear orientations.
Key highlights of this tutorial:
Importing and preparing the myoglobin structure from the Protein Data Bank (PDB: 1MBO)
Setting up a potential energy scan for O₂ binding
Comparing bent vs. straight oxygen attachment
Understanding the effect of the heme environment on O₂ geometry
This video is especially useful for those working in computational biochemistry, bioinorganic chemistry, Gaussian, and DFT studies of metalloproteins.
In this tutorial, I explain how to calculate binding energies and interaction energies in Gaussian using a real example of oxygen binding to myoglobin.
Key learning points:
Step-by-step method to calculate binding energy in Gaussian
Understanding the difference between binding energy and interaction energy
Practical demonstration of how both energies are set up and interpreted in Gaussian calculations
Application to bioinorganic systems such as oxymyoglobin
This tutorial is ideal for DFT learners, Gaussian users, and computational chemists interested in molecular interactions, host-guest complexes, and protein-ligand binding studies.
In this tutorial, I explain how to run an NMR calculation in Gaussian and then visualize the NMR spectra using GaussView.
Key topics covered:
Setting up NMR calculations in Gaussian input files
Extracting NMR shielding tensors and chemical shifts from the output file
Step-by-step demonstration of how to visualize NMR spectra in GaussView
Practical example applied to an organic molecule
This tutorial is ideal for students, researchers, and computational chemistry beginners who want to learn how to predict and interpret NMR spectra with Gaussian.
In this tutorial, I explain how to calculate NMR chemical shifts in Gaussian using different reference standards for better accuracy. Based on published research, we explore the use of methanol for sp³ carbons and benzene for sp² carbons to obtain high-quality, reliable NMR calculations.
Key highlights of this tutorial:
Setting up NMR calculations in Gaussian
How to apply multiple reference standards computationally
Understanding why different references (methanol, benzene, etc.) improve accuracy
Practical demonstration with example organic molecules
This tutorial is valuable for students, researchers, and computational chemists interested in NMR spectroscopy, Gaussian calculations, and improving predictive accuracy.
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