UniversityToward graduate work16 minLesson 35 of 38

Computational quantum chemistry (DFT, intro)

Hartree-Fock vs DFT, functionals, basis sets. First reading of a Gaussian calculation.

What this lesson covers

  1. From quantum mechanics to computer calculation
  2. Hartree-Fock: the single-determinant limit
  3. Density Functional Theory (DFT)
  4. Basis sets: the language of calculation
  5. Reading a Gaussian output file
  6. Limitations and outlook

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