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1. Principles of quantum mechanics: postulates, principle of superposition, wave function. 2. Bases, operators, eigenvalues. 3. The Hamilton operator, the Schroedinger equation, particle in a box. 4. Linear harmonic oscillator. 5. Operators of orbital momentum. 6. The hydrogen atom, spin. 7. Matrix formulation of the Schroedinger equation and its numerical solving. 8. Systems with many particles, Slater determinant. 9. Energy of molecules, formulation of the Hamiltonian for real molecule. 10. The SCF method, Roothaan equations. 11. Huckel orbitals, Slater orbitals. 12. Ab intio calculations, estimation of the correlation energy. 13. Molecular properties: total energy, orbital energies, molecular geometry. 14. Molecular properties: Population analysis, dipole moment. Poslední úprava: KNOBLOCL (12.03.2012)
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