Entry requirements

The participant is expected to have completed courses in chemistry corresponding to 40 credit points including Physical Chemistry MN1, 10 credit points.

Aims

On completion of the course the student shall be able to:

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Account for some important theoretical concepts and models in use in modern Quantum Chemistry.

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Calculate structure, electron density, stability and potential energy surfaces for molecular systems using quantitative computer calculations of ab initio and DFT type, with special emphasis on the Hartree-Fock method.

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Describe the ideas behind so-called analytical force-fields (for use in computer simulations) and how these are related to intra- and intermolecular chemical bonding.

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Account for the fundamental concepts in statistical thermodynamics.

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Calculate structural, dynamical and theromodynamical properties of simple liquids and gases by means of Molecular Dynamics simulations.

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Make a critical evaluation of the physical quantities (such as molecular and ensemble properties) resulting from the computational chemistry calculations.

Through this course, the student shall acquire skills in:

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Making the connections between chemical properties and physical/ mathematical models at the molecular level.

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Getting much beyond the "black box" stage with respect to usage of computational chemistry computer programs.

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Performing computer calculations and making critical analyses of the results.

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Making use of visualisation programs and animations for data analysis.

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Computer programming.

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Presenting and discussing in class the results from the computer exercises.

Content

- Hartree-Fock calculations, basis sets, electron correlation methods, DFT calculations.

- Numerical minimisation methods (geometry optimisation), intermolecular interactions, molecular mechanics.

- Basics of statistical thermodynamics, MD simulations.

- Applications of computational chemistry in different fields, such as pharmaceutical chemistry and materials chemistry.

The course will treat both the theory behind the computational methods and the practical tools of the trade. Merits and drawbacks of different computational strategies will be discussed as well as methods to analyse the computed data in terms of structural, thermodynamic and dynamical quantities. The computer lab exercises form an important part of the course.

Instruction

Lectures and laboratory work.

The computer lab exercises form an important part of the course.

Assessment

Written examination at the end of the course (3 points). The computer lab exercises are compulsory. Practical exercises and laboratory work are assigned 2 points. Student who have failed a test have the right to take a new examination at the beginning of the autumn semester, after Christmas vacation and at the end of spring semester.