Theoretical chemistry I: Quantum chemistry

Contents

  • Molecular Schrödinger equation, Born-Oppenheimer separation
  • Molecular Hamiltonian
  • Many particle wavefunctions
  • Hartree-Fock-SCF method
  • Basis functions: principles and practice
  • Geometry optimization
  • Calculation of frequencies and molecular properties
  • Electron correlation methods
  • Moeller-Plesset pertubation theory
  • Density functional theory

Aims

  • Basic understanding of the theoretical background
  • Familiarity with the most commonly used methods (HF, MP2, DFT)
  • Learn how to do these calculations in practice
  • Critical evaluation of the obtained results

Course material:
TC-I script, 2state-problem, derivations, Gaussian introduction