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The student should be able to:
- use a quantum chemistry program package to perform Hartree-Fock (HF) calculations
- use a quantum chemistry program package to perform Density-Functional-Theory (DFT) calculations
- understand the concepts and derivation of HF theory
- understand the basic concepts and implementation of DFT
- assess the validity of quantum chemical predictions based on HF and DFT calculations
- understand the concept of electron correlation and the basic functioning of some quantumchemical methods to treat correlation
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Computational chemistry is widely used as a tool in chemistry and molecular sciences. Quantum Chemistry (this course) and Molecular Modelling (NWI-MOL SM297) are sub branches of computational chemistry. Quantum chemistry is based on finding approximate solutions of the electronic Schrödinger equation whereas molecular modeling relies on force-fields and classical mechanics.
The first part of the course concerns Hartree-Fock theory. This approximate method has many limitations, but it is the starting point of nearly all wave function based methods. In the lectures a derivation will be given. In the computer course the student will learn the practical aspects of performing quantum chemistry calculations.
In the second half of the course an introduction will be given to Density Functional Theory and its applications. A wide variety of DFT based methods exist and these methods are used in a wide variety of chemical problems. The theory will be addressed in the lectures and the applications in the computer course. The course will also discuss electon correlation and give a short overview of wave-function bashed methods that include electron correlation.
Instructional Modes
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| A basic knowledge of quantum mechanics and chemical bonding is required. This may be obtained in these courses:
Quantum mechanics 1 (NWI-MOL041)
Quantum mechanics 2 (NWI-MOL046)
Chemical bonding (NWI-MOL056)
This is an optional course in the specialisation 'Physical Chemistry', the alternative course is Molecular Modelling (NWI-SM297). |
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| Written exam (75%) & short reports must be written on computer assignments (25%). |
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| In the computer course the NWChem quantum chemistry program package and the Molden visualization software are used. These packages are available free of charge under an open source licence. More information on website: http://www.theochem.ru.nl |
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