autumn 2022
KJE3102 Computational Chemistry  10 ECTS
Admission requirements
Formal prerequisites:
 A bachelor degree in chemistry or equivalent, with a grade C or better in the Norwegian grading system.
 Basic physical chemistry (i.e. KJE1005 or equivalent).
 Basic knowledge in calculus (i.e. either MAT0001 or MAT1001).
Recommended prerequisites:
 Expanded knowledge in physical chemistry (i.e. KJE2001, or equivalent).
 Basic knowledge in quantum chemistry (i.e. KJE3101 or equivalent).
 Basic knowledge in physics (elementary classical mechanics and electromagnetism).
 Calculus 2 and elementary linear algebra (i.e. MAT1002 and MAT1004 or equivalent).
Local admission, application code 9371  singular courses at Master's level.
Course content
Computers are nowadays ubiquitous in any chemistry lab. Not only in assisting other more traditional instruments but also as tools in their own right: even small workstations have become so powerful that quantistic modeling of molecules, their structure, properties and behavior can be conveniently carried out on a desktop machine. In addition, most Universities and research facilities offer a High Performance Computing platform where more demanding tasks can be performed. Mastering computational chemistry methods must nowadays be regarded as important as modern spectroscopic techniques.
The goal of the present course is to present the methods of quantum chemistry in a handson fashion in order to enable students to make use of them in their master studies and subsequently in their professional activity.
The course will start by presenting a general overview of molecular modeling (classical and quantistic) and their current use in chemistry. We will briefly touch upon classical modeling and molecular mechanics. We will then introduce wavefunction theory which is at the foundation of Quantum Chemistry. The main wavefunction methods will be presented highlighting their strengths and weaknesses in connection to their practical use. We will also introduce Density Functional Theory (DFT), which is at present the most widely employed method in quantum chemistry. Optimization methods will be discussed in connection both with wavefunction theory and DFT to find the "optimal" wavefunction and also in relation to geometric problems such as finding the structure of a molecule or a transition state of a reaction. The computation of molecular properties which leads e.g. to the modeling and interpretation of spectroscopic data will also be presented. We will also describe how to use computational results in order to obtain thermodynamic quanitites such as the enthalpy of the free energy of a reaction. As most of chemistry happens in condensed phase, we will dedicate the last part of the course to the methods to deal with the effect of the solvent on molecules and the techniques (both implicit and explicit) to include such a solvent effect in the calculations.
All lectures will be followed by computational exercises where the students will be able to use their acquired knowledge on illustrative examples.
Objectives of the course
The student will have acquired a solid and broad theoretical basis to understand computational chemistry. This means that the student
Knowledge
 can explain the man features of a molecular mechanics force field, its use and its origin
 knows the main traits of wavefunction methods
 can describe the methods above in general terms, pointing out their strengths, weaknesses and applicability
 can quantitatively understand the foundation of Density Functional Theory
 can describe the features of the main classes of functionals and knows their use
 knows the main optimization methods and their use in connection to wavefunction/density minimization and geometry optimization (minima and saddle points)
Skills
 can set up and run single point calculations and check the outcome in terms of achieved convergence of the result
 can identify the molecular orbitals and explain their meaning, in particular for frontier orbitals (HOMO/LUMO)
 can run multilevel geometry optimizations and analyze the convergence of the result
 knows how to assign the bands of an IR spectrum based on the result of a QM calculation
 can evaluate the convergence of a calculation with respect to the basis set employed
 can make use of response theory to compute static and frequencydependent polarizabilities
 can explain the solvent effect on molecular structure and properties
 can compute overlap integrals between basis functions
 can identify and characterize a reaction path from the reactants through the transition state to the products
 can compute magnetic properties of molecules such as the NMR shielding constants and the magnetizabilities
Competence
 can employ computational methods in her/his scientific work
 knows how to make use of computational methods to acquire information about a chemical system: structure, spectroscopic and thermodynamic properties, reactivity
 knows how to identify the best computational strategy in order to investigate the problem at hand
 can explain the outcome of a computation
 can evaluate the quality and the reliability of the obtained results
 can write a report describing the work done and analysis of the results
Information to incoming exchange students
This course is open for inbound exchange student who meets the admission requirements, including prerequisites. Please see the Admission requirements" and the "Prerequisite" sections for more information.
Do you have questions about this module? Please check the following website to contact the course coordinator for exchange students at the faculty: https://en.uit.no/education/art?p_document_id=510412
Examination
Examination:  Date:  Grade scale: 

Portfolio  09.12.2022 14:00 (Hand in)  A–E, fail F 
Coursework requirements:To take an examination, the student must have passed the following coursework requirements: 

Compulsory attendance in 8 computational exercises  Approved – not approved 
 About the course
 Campus: Tromsø 
 ECTS: 10
 Course code: KJE3102
 Responsible unit
 Institutt for kjemi
 Kontaktpersoner

Kathrin Helen Hopmann
Professor, Teoretisk og beregningsbasert kjemi
+4777623109
kathrin.hopmann@uit.no 
Renate Lie Larsen
Seniorkonsulent, studieadministrasjon, Innkjøper Institutt for kjemi,
+4777644074
renate.larsen@uit.no 
Bjørn Olav Brandsdal
Professor, Teoretisk og beregningsbasert kjemi, Hylleraassenteret
+4777644057
bjornolav.brandsdal@uit.no
 Tidligere år og semester for dette emnet