Introduction to Computational Chemistry

The course is classified at the level 90-120 credits for Degree of Bachelor. Alternatively, it can be read as a course at second cycle level for Degree of Master (120 credits) and as a freestanding course.

The course can be part of the following programmes: 1) Master's Programme in Chemistry (N2KEM), 2) Master's Programme in Organic and Medicinal Chemistry (N2KEL) and 3) Bachelor of Science Programme in Chemistry (N1KEM).

For admission to the course, passed courses in science comprising 90 credits (or, alternatively, passed courses in pharmacy/medicine comprising 120 credits) are required, which must include course KEM040 Physical chemistry (15 credits), alternatively course FYP203, Quantum Physics A, or equivalent knowledge. Knowledge in mathematics corresponding to course MMGK11, Mathematics for Science (15 credits) is recommended.

The course treats quantum chemical calculation methods with a clear focus on their application to solve chemical problems. The following subjects will be treated:

• Quantum Mechanics and chemistry: The central role of the potential-energy surface (PES
• The foundations of the quantum mechanical description: Wave function, operators, Schrödinger equation
• Three levels of computational chemistry: ab-initio methods, semiempirical methods, molecular mechanics
• Independent electrons: Orbitals, self-consistent fields (SCF), the Hartree-Fock method
• Mathematical description of the orbitals: Basis functions
• Electron correlation: Description and consequences for the behaviour of molecules, including electron correlation in the wave function
• The standard method of today's quantum chemistry: Density functional theory (DFT) – basic ideas, practical implementation, strengths and limitations
• Navigating on the PES: Geometry optimization, conformational search, scans, molecular vibrations
• Study of reaction mechanisms, thermochemistry
• Beyond the potential-energy surface: Computation of molecular properties, wave-function
• Semiempirical methods
• Modeling for Large Systems: molecular mechanics, force fields, their construction and classification
• Simulatoins under realistic conditions: molecular dynamics (MD) and Monte-Carlo (MC) methods, solvents
• Applications of molecular modelling in drug design: virtual screening, docking, protein modelling
• Visualization, molecular graphics
• Artificial intelligence (AI) and computational chemistry

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

Knowledge and understanding

• explain the role of computational chemistry and its potential to solve chemical problems, account for the role of the potential-energy surface (PES) in this context
• explain the underlying principles of ab-initio and semi-empirical methods and molecular mechanics and describe their features and limitations
• describe the idea behind the independent-electron approximation, self-consistent field and Hartree-Fock method
• explain electron correlation and its effect on chemical systems and processes, describe in general how electron correlation can be incorporated into the wave function
• explain the principle behind density functional theory (DFT) and the Kohn-Sham (KS) formalism, describe the approximations that are used in practical DFT calculations
• explain the steps that lead from computational results till measurable thermochemical quantities
• describe in general how electric and magnetic quantities are calculated
• explain the idea of molecular mechanics, account for different kinds of molecular-mechanic force fields and their potential applications
• explain the principles of molecular-dynamic (MD) and Monte-Carlo (MC) calculations and their potential applications
• describe how artificial intelligence is used today in connection with computational chemistry

Competence and skills 

• set up a calculation for a given problem, choose appropriate calculation methods and motivate the choice
• use quantum chemical calculations to examine the thermochemistry and reaction mechanism of a simple reaction
• set up MC and MD calculations in an appropriate way and analyse results from these calculations
• apply visualization methods efficiently
• present the results of a calculation in written form

Judgement and approach

• interpret the results of quantum chemical calculations and put them in connection with experimental results
• notice and account for potential problems for the calculation on certain types of molecules or processes
• critically assess the reliability of the achieved results

Sub-course 1: Teaching is conducted in the form of lectures and exercises.

Sub-course 2: Teaching is conducted in the form of computer-based laboratory sessions including presentations.

All components of Sub-course 2 are compulsory.

Sub-course 1: Examination takes place based on a written examination.

Sub-course 2: Examination takes place based on active participation in laboratory sessions and presentations.

If a student who has been failed twice for the same examination element wishes to change examiner before the next examination session, such a request is to be granted unless there are specific reasons to the contrary (Chapter 6 Section 22 HF).

If a student has received a certificate of disability study support from the University of Gothenburg with a recommendation of adapted examination and/or adapted forms of assessment, an examiner may decide, if this is consistent with the course’s intended learning outcomes and provided that no unreasonable resources would be needed, to grant the student adapted examination and/or adapted forms of assessment.

If a course has been discontinued or undergone major changes, the student must be offered at least two examination sessions in addition to ordinary examination sessions. These sessions are to be spread over a period of at least one year but no more than two years after the course has been discontinued/changed. The same applies to placement and internship (VFU) except that this is restricted to only one further examination session.

If a student has been notified that they fulfil the requirements for being a student at Riksidrottsuniversitetet (RIU student), to combine elite sports activities with studies, the examiner is entitled to decide on adaptation of examinations if this is done in accordance with the Local rules regarding RIU students at the University of Gothenburg.

The grading scale comprises: Pass with Distinction (VG), Pass (G) and Fail (U).

Sub-course 1: For grade Pass (G) passed result in the final examination is required. For grade Pass with distinction (VG) passed with Distinction in the final examination is required.

Sub-course 2: For grade Pass (G) participation in all laboratory sessions and passed result for the written reports are required.

Final grade: For final grade Pass (G), grades Pass (G) in both sub-courses are required. For final grade Pass with Distinction (VG), grade Pass with Distinction (VG) in sub-course 1 and grade Pass (G) in sub-course 2 are required.

Students who participate in or have completed course should be given possibility to anonymously perform experiences of and views in the course in a course evaluation.

The results of and possible changes to the course will be shared with students who participated in the evaluation and students who are starting the course.

Language of instruction: Swedish and English
As principal rule, the course is given in Swedish but can be given completely or partly in English if the circumstances require it.

This course replaces the earlier courses KEM320, KEN320, KEM321, and KED321 and may not be included together with any of these in the same degree.