Video Tutorials¶
Welcome to the Theochem Video Tutorials. Click on any tutorial to expand and watch the video.
General : Introduction to Computational Chemistry
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Computational chemistry combines quantum mechanics, mathematics, and computer simulations to investigate molecular structure, bonding, spectroscopy, and chemical reactions.
Difficulty
BeginnerDuration
10 MinutesVideo Tutorial
Related Documentation
Gaussian : Installation
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This tutorial explains Gaussian installation, directory structure, environment setup, and running your first calculation.
Difficulty
BeginnerDuration
15 MinutesVideo Tutorial
Related Documentation
Gaussian : GaussView Basics
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Learn how to draw molecules, modify structures, generate Gaussian input files, visualize molecular orbitals, and inspect calculation results.
Difficulty
BeginnerDuration
20 MinutesVideo Tutorial
Related Documentation
Gaussian : Single Point Energy
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Understand what a single-point energy calculation is, when to use it, and how to interpret Gaussian output.
Difficulty
BeginnerDuration
18 MinutesVideo Tutorial
Related Documentation
Gaussian : Geometry Optimization
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Learn how Gaussian finds the lowest-energy molecular geometry and how to analyze optimization convergence.
Difficulty
BeginnerDuration
20 MinutesVideo Tutorial
Related Documentation
Gaussian : Frequency
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Understand vibrational frequencies, zero-point energy, thermochemistry, and how to identify minima and transition states.
Difficulty
IntermediateDuration
22 MinutesVideo Tutorial
Related Documentation
Gaussian : Transition State Search
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Learn how to locate transition states, interpret imaginary frequencies, optimize TS structures, and verify reaction pathways.
Difficulty
IntermediateDuration
30 MinutesVideo Tutorial
Topics Covered
- TS Optimization
- Imaginary Frequency
- Reaction Coordinate
- Common Gaussian Errors
Related Documentation
Gaussian : IRC
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Learn how IRC calculations confirm that a transition state connects the correct reactants and products by following the minimum-energy reaction path.
Difficulty
IntermediateDuration
25 MinutesVideo Tutorial
Topics Covered
- Forward IRC
- Reverse IRC
- Reaction Path Analysis
- Product Verification
Related Documentation
Gaussian : Coordinate Scan
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Learn how to perform relaxed and rigid potential energy surface (PES) scans by varying bond lengths, bond angles, and dihedral angles.
Difficulty
IntermediateDuration
20 MinutesVideo Tutorial
Topics Covered
- Relaxed Scan
- Rigid Scan
- Dihedral Scan
- Potential Energy Surface
Related Documentation
Gaussian : NMR
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Learn how to calculate NMR shielding constants, convert them into chemical shifts, and compare theoretical spectra with experimental data.
Difficulty
IntermediateDuration
30 MinutesVideo Tutorial
Topics Covered
- GIAO Method
- Shielding Tensor
- Chemical Shift
- Spectrum Analysis
Related Documentation
GAMESS : Overview
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This tutorial series introduces GAMESS input files, Hartree–Fock calculations, DFT, CASSCF, XMCQDPT, and advanced electronic structure methods.
Difficulty
IntermediateDuration
40 MinutesVideo Tutorial
Related Documentation
ORCA : Overview
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Learn how to perform DFT calculations, geometry optimization, frequency analysis, spectroscopy, and wavefunction-based calculations using ORCA.
Difficulty
IntermediateDuration
35 MinutesVideo Tutorial
Related Documentation
More Tutorials Coming Soon...
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More high-quality tutorials are currently in preparation.
Upcoming Topics
- TD-DFT
- Excited States
- Molecular Orbitals
- Population Analysis
- Natural Bond Orbitals (NBO)
- MCTDH
- Wavepacket Dynamics
- Vibrational Quenching
- Quantum Nuclear Dynamics
- Singlet Fission
Stay tuned for future updates!