Computational chemistry: application in photochemistry


Content

  • Electronic Hamiltonian
  • Basic approximations: the Born-Oppenheimer approximation, the model of independent particles, the Hartree-Fock equations
  • Self-consistent field equations, the LCAO approximation, atomic basis sets, Gaussian basis sets
  • Semi-empirical methods
  • Problem of electron correlation, the method of configuration interaction
  • Single- and multi-reference methods
  • Perturbation theory of electron correlation

 

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