Video Tutorials¶
Welcome to the Theochem Video Tutorials. Click on any tutorial to expand and watch the video.
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
3 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
2 MinutesVideo Tutorial
Related Documentation
Gaussian : Geometry Optimization and frequency calculation
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Learn how Gaussian finds the lowest-energy molecular geometry and how to analyze frequencies.
Difficulty
BeginnerDuration
3 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
3 MinutesVideo Tutorial
Topics Covered
- TS Optimization
- Imaginary Frequency
- Reaction Coordinate
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
2 MinutesVideo Tutorial
Topics Covered
- Reaction Path Analysis
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
4 MinutesVideo Tutorial
Topics Covered
- Relaxed 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
3 MinutesVideo Tutorial
Topics Covered
- GIAO Method
- Shielding Tensor
- Chemical Shift
- Spectrum Analysis
Related Documentation
Jmol : Overview
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Visualisation using JMOl, molecular orbitals of GAMESS RHF calculation and read from eigenvectors.
Difficulty
IntermediateDuration
4 MinutesVideo Tutorial
Related Documentation
More Tutorials Coming Soon...
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More high-quality tutorials are currently in preparation.
Upcoming Topics
- CASSCF
- Excited States
- Molecular Orbitals
- Population Analysis
- Natural Bond Orbitals (NBO)
- MCTDH
- Wavepacket Dynamics
- ORCA MOS
- Quantum Nuclear Dynamics
- Distortion
Stay tuned for future updates!