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

Basis Sets by Hand

Exercises

Quantum Chemistry I › Unit 3 · Basis sets

Basis Sets by Hand

Normalize Slater and Gaussian primitives, read the exponent as an inverse size, and use the Gaussian product theorem — the bookkeeping behind every basis set. 8 problems, one per page — start with the worked example, then work down.

  1. 1 worked Normalize a primitive 1s Gaussian →
  2. 2 practice The Slater orbital, for contrast →
  3. 3 practice The cusp a Gaussian can never make →
  4. 4 practice Exponent as inverse size →
  5. 5 practice The product theorem, with numbers →
  6. 6 practice Counting the degrees of freedom →
  7. 7 check Derive the Gaussian product theorem →
  8. 8 check Why Gaussians win anyway →

← The whole course problem set