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Theoretical Computational Chemistry (N143001SIS)

Lecture Exercise Laboratory Examination Credits
2 0 0 Zk 3
   
Guarantor Svozil Daniel
Teacher Svozil Daniel

Annotation:

This course introduces the most important parts of computational chemistry - molecular mechanics/dynamics, and quantum chemistry. Explanation of quantum chemistry is focused not on the theoretical foundations of quantum mechanics, but it is approached as an introduction to contemporary methods used in practise.

Syllabus:

  1. Introduction to theoretical chemistry
  2. Molecular mechanics I - force field, bonded contributions
  3. Molecular mechanics II - molecular electrostatics, nonbonded contributions
  4. Molecular dynamics
  5. Classical and quantum mechanics, wave function, postulates of quantum mechanics, Schrodinger equation
  6. Model systems in quantum mechanics, Born-Oppenheimer aproximation
  7. Atomic and molecular orbitals, Slater determinant
  8. Basis functions, Slater and Gauss orbitals, classification of basis functions, basis set contraction, Pople basis functions, Dunning correlation consistent basis sets
  9. Hartree-Fock self-consistent field (HF SCF) method
  10. Electron correlation I - configuration interaction (CI), Moller-Plessetova perturbation theory (MP2)
  11. Electron correlation II - coupled clusters theory (CC, CCSD(T))
  12. Accurate calculations and calibration
  13. Potential energy surface (PES)
  14. Resume

Notes:

  • Exam - written test.