Standard syllabus
Computational chemistry laboratory · Undergraduate · Chemistry
Learning objectives from the Computational chemistry laboratory syllabus, grouped by unit. Click an objective for study materials.
Learning objectives
Click an objective for study materials.
Environment and workflow setup
- Install/access course software or web tools — Install/access course software or web tools
- Organize input/output files reproducibly — Organize input/output files reproducibly
- Track methods, basis sets, and versions — Track methods, basis sets, and versions
- Use checkpoints and naming conventions — Use checkpoints and naming conventions
- Document compute settings in the notebook — Document compute settings in the notebook
Optimization and frequency labs
- Build starting structures carefully — Build starting structures carefully
- Run geometry optimizations to convergence — Run geometry optimizations to convergence
- Compute frequencies and check for imaginary modes — Compute frequencies and check for imaginary modes
- Compare conformers — Compare conformers
- Troubleshoot failed optimizations — Troubleshoot failed optimizations
Energies and molecular properties
- Single-point energies with stated methods — Single-point energies with stated methods
- Reaction energy estimates from computations — Reaction energy estimates from computations
- Dipole, charge, or orbital visualizations — Dipole, charge, or orbital visualizations
- Solvent model comparisons (intro) — Solvent model comparisons (intro)
- Benchmark against a known experimental value carefully — Benchmark against a known experimental value carefully
Computational reporting
- Tables of methods, energies, and key geometries — Tables of methods, energies, and key geometries
- Figure standards for orbitals and structures — Figure standards for orbitals and structures
- Reproducibility checklist for inputs — Reproducibility checklist for inputs
- Discuss model limitations honestly — Discuss model limitations honestly
- Link each lab to a lecture learning goal — Link each lab to a lecture learning goal
What each unit includes
Open a unit below for full materials. Typical resources:
- Study guide
- Exam Strategy
- Common Mistakes
- Worksheets
- Word problems
- Mixed Practice
- Multi-Unit Problems
- Review
- Practice test
- Answer key
Study units
Each unit includes a study guide, worksheets, review, practice test, and answer key. One unit is free; subscribe for the full class.
- Environment and workflow setupComing soon
- Optimization and frequency labsComing soon
- Energies and molecular propertiesComing soon
- Computational reportingComing soon
Pricing calculator
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$1,162 · Computational chemistry laboratory · 18 tutoring hrs
Study guides, worksheets, reviews, practice tests, and answer keys for 1 class. 18 tutoring hours (1 hr / week · semester). Bundle discount applied vs buying separately. Pay in full via Zelle or Venmo.