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Quantum Chemistry I (Modul MCh 1.4)

WiSe 2018/19


Introduction to computational quantum chemistry, bonding and molecular properties


  • MO-theory, Hückel, extended-Hückel and qualitative aspects of chemical bonding
  • Basis sets
  • Hartree-Fock
  • Geometry optimization
  • DFT
  • Simple wave function based correlation methods
  • Thermochemistry
  • Most important theoretical spectroscopies (NMR, UV, IR)