Quantum Chemistry A - laboratory 1200-2EN-QCHLA1M
Solutions of problems concerning concepts presented in the lecture Quantum Chemistry A. Selected commands of Maxima computer algebra system are used to generate plots and perform necessary calculations.
Performing calculations of electronic structure of atoms and molecules on the Hartree-Fock and density functional theory (DFT) level and geometry optimization using a suite of computer codes.
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Mode
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Learning outcomes
Student is able to generate solutions of Schrödinger equation for a particle in the one-dimensional box, the one-dimensional harmonic oscillator, the rigid rotor and the hydrogen atom or hydrogen-like ion; to use selected commands of Maxima computer algebra system to generate plots and perform necessary calculations; to apply simple models for approximate description of electronic structure and properties of molecules; to perform simple calculations of electronic structure of atoms and molecules, their selected properties and geometry optimization using a suite of computer codes for quantum chemical computations on the Hartree-Fock and DFT level.
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