Online Gaussian Workshop + Troubleshooting

Gaussian Workshop

Gaussian 16 is a modern computational chemistry package used by scientists and researchers in chemistry, biochemistry, physics, and materials science. It offers a comprehensive set of quantum chemical and molecular mechanics methods for performing a wide range of molecular modelling and analyses, including molecular structure optimizations, vibrational spectroscopy, thermochemistry calculations, reaction mechanism studies, and more. The Gaussian software is a popular package because of its accuracy, flexibility, and user-friendly interface. Thanks to its powerful algorithms and advanced features, Gaussian 16 is a powerful tool for scientists looking to enhance their knowledge of molecular systems and chemical reactions.

  • This workshop has limited capacity, and we prioritise those who register earlier.
  • Unfortunately, registration for the current term is not possible as the workshop has reached full capacity.

How we conduct this online Gaussian workshop

Computational chemistry is a complicated art that needs training, practice, and a solid theoretical foundation. In addition, you will encounter numerous difficulties while utilising the software. Thus, the Insilicosci online Gaussian workshop is more than just an online course.

Our Gaussian workshop has two major components: online content and troubleshooting sessions. The online content includes video tutorials and assignments. In each session, we first explain the theory behind the computational methods and then use those methods in practice. At the end, there are a few exercises to solidify your understanding.

And because encountering issues and having questions is a natural part of learning computational techniques, we also provide you with a chat environment to ask questions from the workshop instructor and discuss any problems related to the lessons. Each session has a dedicated chat group on our private server. You can ask questions within a 2-day window for each session.

You will have lifetime access to the workshop videos and lessons. However, we recommend watching each session content within two days to ask questions during its troubleshooting timeframe.

Syllabus

Session One: Theoretical Fundamentals and Getting Started with Gaussian 16

  • Introduction To Computational Methods

  • Explaining The Concept of Basis-Sets

  • Open-Shell and Closed-Shell Calculations

  • How To Choose A Suitable Computational Level

  • Installing and Running Gaussian 16 and GaussView on a Windows Machine

  • Batching Gaussian 16 Calculations on Windows

  • Installing and Running Gaussian 16 and GaussView on a Linux Machine

  • Batching Gaussian Calculations on Linux

Session Two: Gaussian 16 Input and Output Files

  • The Anatomy of Gaussian Input and Output Files
  • Creating Gaussian 16 Input Files
  • Making Multi-Step Gaussian Input Files
  • Restarting Gaussian 16 Calculations
  • Introduction to the GaussView Software
  • Explaining Internal Molecular Coordinates
  • Drawing Molecular Structures using GaussView
  • Hands-On Practice: Writing Various Gaussian Input Files
  • Hands-On Practice: Drawing Various Organic and Organometallic Molecules

Session Three: Geometry Optimisation

  • Introduction to the Self-Consistent Field Method
  • the Explanation of the Potential Energy Surface
  • Explaining Optimization Algorithms
  • Geometry Optimisation Calculation
  • HOMO-LUMO Energy Calculation
  • Visualising HOMO-LUMO Orbitals
  • Visualising Electron-Density Surfaces
  • Conformational Analysis using Gaussian 16
  • Calculating the Interaction Energy of Two Molecules
  • Introduction to Basis-Set Superposition Error (BSSE)
  • BSSE Calculation with Gaussian 16
  • Hands-On Practice: Optimising the Molecular Structure of the Dopamine Molecule
  • Hands-On Practice: Visualising the Frontier Orbitals and Electron Density Surface of Dopamine
  • Hands-On Practice: Calculating the Interaction Energy of the Cytosine-Guanine Base Pair
  • Hands-On Practice: Calculating the Basis Set Superposition Error for the Cytosine-Guanine Interaction

Session Four: Spectroscopy and Thermochemistry

  • Calculating Vibrational Frequencies Using Gaussian 16
  • Visualising IR, Raman, and VCD Spectra Using GaussView
  • Harmonic and Anharmonic Vibrational Frequency Calculations
  • Fixing Negative Frequencies
  • Calculating Free Energy and Enthalpy of Chemical Reactions
  • Calculating Ionization Potential Using Gaussian
  • Calculating Electron Affinity Using Gaussian
  • Calculating Atomization Energy Using Gaussian
  • Calculating  the Heat of Formation Molecules 
  • Calculating the Free Energy of Chemical Reactions
  • Calculating the Enthalpy of Chemical Reactions
  • Hands-On Practice: Calculating the Vibrational Frequencies of the Serotonin Molecule
  • Hands-On Practice: Investigating Thermochemistry of Cyanide and Methanol
  • Hands-On Practice: Calculating ΔG and ΔH of the Combustion of Methanol

Session Five: Examining the Mechanics of Chemical Reactions

  • Locating Transition States on the Potential Energy Surface Using the QST2 and QST3 Methods

  • Finding High-Level Transition States Using the Berny Algorithm
  • Verifying Transition States Through Intrinsic Reaction Coordinate (IRC) Calculation
  • Introduction to Redundant Internal Coordinates

  • Finding Transition States by Freezing Coordinate

  • Finding Transition States by Scanning Coordinate
  • Introduction to the Eyring Equation and the Estimation of the Rate of a Chemical Reaction
  • Explaining the Elementary Chemical Reaction
  • Investigating Chemical Reaction Mechanisms with Gaussian 16

  • Hands-On Practice: Utilising the QST2 Approach to Determine the TS Structure for a Keto-Enol Tautomerism
  • Hands-On Practice: Utilising the QST3 Approach to Determine the TS Structure for the Nitrophenyl Proton Transfer Reaction
  • Hands-On Practice: Determining Nitrophenyl’s Proton Transfer Reaction Coordinate
  • Hands-On Practice: Finding the TS of the 2-propenyl and Chloroallene Reaction Using the Freezing Technique
  • Hands-On Practice: Finding the TS of Malondialdehyde Bond Rotation Using Scanning Technique
  • Hands-On Practice: Studying A Metal-Catalysed Polymerisation Mechanism Using Gaussian 16

Session Six: Solvation Models and NMR Calculations

  • Introduction to the Self-Consistent Reaction Field (SCRF) and the Polarizable Continuum Model (PCM) Solvation Models
  • Modelling Chemistry in the Presence of a Solvent
  • Calculating the Free Energy of Solvation
  • Introduction to NMR Spectroscopy
  • Computing NMR Magnetic Shieldings Using Gaussian 16
  • Visualizing NMR Spectrum and Chemical Shifts Related to A Reference Substance with GaussView
  • Generating Advanced NMR Spectra, Including Spin-Spin Coupling Calculations
  • Evaluating the Aromaticity of Molecules Using the NICS Index
  • Hands-On Practice: Comparing Dopamine Solubility in Water and Chloroform
  • Hands-On Practice: Computing the NMR Spectrum of the Dopamine Molecule in a Solution
  • Hands-On Practice: Comparing the Aromaticity of the Azulene Rings

Session Seven: Modelling Excited States

  • Introduction to Excited States and Various Methods for Modelling Them
  • Calculating Excited States with TD-DFT, CIS, EOMCCSD, and ZINDO Methods
  • Visualizing UV-Vis Spectrum in GaussView
  • Explaining Excitation Energies and Oscillator Strengths
  • Visualizing the Electron Density and ESP Map of Excited States Using GaussView
  • Plotting Electron Difference Density Maps to Better Understand Excited States
  • Creating a Map of the Electron Difference Density on the Total Electron Density
  • Calculating the Properties of Multiple Excited States of a Molecule Simultaneously
  • Introduction to Equilibrium and Non-equilibrium Solvation in Gaussian
  • Performing Equilibrium and Non-equilibrium Excited State Calculations
  • Calculating the Emission Spectrum of Florecent Substances
  • Introduction to the Vibrational States and Franck-Condon Principle
  • Conducting Franck-Condon Analysis Using Gaussian
  • Hands-On Practice: Modelling Malondialdehyde Excitation Using Various Computational Methods
  • Hands-On Practice: Visualizing the Malondialdehyde’s Excited States Using Different Techniques
  • Hands-On Practice: Computing the Partial Charges of Malondialdehyde’s First Five Excited States
  • Hands-On Practice: Comparing the Equilibrium and Non-equilibrium Excitation of Nile Red in a Non-Polar Solvent
  • Hands-On Practice: Computing the Advanced UV-Vis Spectrum of Thionine, a Dye Compound

Certification

After finishing the Gaussian workshop, you can apply for certification. The certification does not include a grade and only confirms that you participated in the Gaussian workshop. The certification requirement is completing all the sessions and submitting at least 80% of the assignments correctly.

Pricing

Students and Postdocs

Others

129 USD

199 USD

  • To use the student & postdoc plan, You need to provide us with a valid student ID card or any document that proves your student or postdoctoral status.
  • Also, depending on your location, you may qualify for regional discounts. Check the regional discounts section to see how much you can save.

Regional Discounts

We are not communists, but we believe everyone should have the opportunity to learn and thrive, so we offer discounts based on purchasing power in various countries to make education accessible.

  • To get each country discount, you must reside in that country and be a student or academic at a university or organization there.
  • If you use a discount code, you shouldn’t use a VPN outside your country.
  • To receive the discount code, please send us an image of your student card or any document showing you are currently a student or academic in a specific country via WhatsApp or email.
WhatsApp number: +372-53-10-2248
Email: [email protected]
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schedule

Next Workshop

  • The workshop is scheduled to start on February 12th, 2024.
  • The registration deadline is February 1st, 2024.
  • You have lifetime access to workshop content. However, each session’s troubleshooting timeframe is limited to 2 days.
1st Gaussian Workshop
  • This workshop has limited capacity, and we prioritise those who register earlier.
  • Unfortunately, registration for the current term is not possible as the workshop has reached full capacity.
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