“Know how to solve every problem that has been solved.” “What I cannot create, I do not understand.” — Richard Feynman

Quantum Chemistry V — Research Practice

Courses

The judgment layer: which method, which basis, what error bar, and how to know when a number is trustworthy. Ends with the research-grade certificate moment — reproducing a published table with a documented workflow.

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Quantum Chemistry V — Research PracticeCourse cleared — every checkpoint passed 🎉0/0 units cleared · 0/0 questions · 15 planned · ~10h
Unit 1

Basis sets as a craft

planned

Families, polarization, diffuse functions, CBS extrapolation, BSSE.

  • lessonPople, Dunning, Karlsruhe: reading basis-set names like a nativeplanned
  • projectProject — Two-point CBS extrapolation on real dataplanned
  • projectProject — BSSE and the counterpoise correctionplanned
Unit 2

Method selection

planned

The accuracy/cost map and the judgment to use it.

  • lessonThe map: HF → MP2 → CCSD(T) | the DFT rungsplanned
  • lessonWhen MP2 lies, when DFT lies, and the diagnostics that warn youplanned
  • exercisesExercises — Pick the method, defend the choiceplanned
Unit 3

Running real calculations

planned

PySCF workflows and reading outputs like a practitioner.

  • readingReading — PySCF Basics (by diff)planned
  • readingReading — Geometry Optimization (by diff)planned
  • exercisesExercises — Here is the output; what went wrong? (diagnosis set)planned
Unit 4

Thermochemistry

planned

From electronic energies to enthalpies someone can measure.

  • lessonZPE, thermal corrections, atomization energiesplanned
  • lessonComposite methods: Gn and Wn as recipesplanned
  • projectProject — A reaction enthalpy, end to endplanned
Unit 5

Benchmarking discipline

planned

Reference sets, MAD/RMSD honesty, and error cancellation with eyes open.

  • lessonG2, S22, GMTKN: what reference sets are forplanned
  • exercisesExercises — Error analysis on benchmark dataplanned
Unit 6

Capstone: reproduce a paper

planned

The research-grade certificate: a published table, reproduced with a documented workflow.

  • projectCapstone — Reproduce a table from the literatureplanned