3 ECTS credits
90 h study time
Offer 1 with catalog number 1021140ANR for all students in the 2nd semester
at
a (A) Bachelor - preliminary level.
- Semester
- 2nd semester
- Enrollment based on exam contract
- Impossible
- Grading method
- Grading (scale from 0 to 20)
- Can retake in second session
- Yes
- Enrollment Requirements
- Students who want to enroll for this course, must have passed for 'Introduction to Quantum Chemistry' and must be enrolled or have passed for 'Physical Chemistry: Quantum Chemistry'.
- Taught in
- English
- Faculty
- Faculty of Science and Bio-engineering Sciences
- Department
- Chemistry
- Educational team
- Freija De Vleeschouwer
Mercedes Alonso Giner
(course titular)
- Activities and contact hours
-
13 contact hours Lecture
26 contact hours Seminar, Exercises or Practicals
13 contact hours Independent or External Form of Study
- Course Content
The aim of this course is to provide an introduction into the field of computational chemistry where the primary focus is to solve chemistry-related problems by quantum chemical calculations. An overview of the most important computational methods will be given as well as an indication of the properties that can be modelled using these methodologies.
HOC:
•Introduction to computational chemistry
•Molecular mechanics
•Semiempirical methods
•Hartree-Fock theory
•Basis sets
•Introduction to electron correlation methods
•Density Functional Theory
•Molecular properties
•Thermodynamic properties
The WPO consists of a number of computer classes that aid in a better understanding of the theory. The different theoretical methods will be applied to solve concrete problems in chemistry.
- Course material
- Digital course material (Required) : Slides, Pointcarré, Pointcarré
Handbook (Recommended) : Introduction to computational chemistry, F. Jensen, 2nd edition, Wiley, 9781118825990, 2017
Handbook (Recommended) : Essentials of Computational Chemistry, Theories and Models, C.J. Cramer, 2de, Wiley, 9780470091821, 2004
- Additional info
/
- Learning Outcomes
-
General competences
•The student gains knowledge and insight into different computational chemistry topics and techniques to investigate the properties of chemical systems.
•The student learns to select the appropriate methods for a given problem.
•The student is able to critically assess the computational results.
- Grading
-
The final grade is composed based on the following categories:
Oral Exam determines 50% of the final mark.
Practical Exam determines 50% of the final mark.
Within the Oral Exam category, the following assignments need to be completed:
- Oral exam
with a relative weight of 1
which comprises 50% of the final mark.
Note: Oral exam: discussion of the practical reports and evaluation of knowledge and insight into the related computational methods
Within the Practical Exam category, the following assignments need to be completed:
- Reports
with a relative weight of 1
which comprises 50% of the final mark.
Note: Written reports, assignments during computer sessions
- Additional info regarding evaluation
Continuous evaluation: In each computer session, an assignment is given. The student has to perform calculations to solve the given chemical problems and has to prepare a written report containing the results and complementary analyses. The reports count for 50% of the final mark.
Periodic evaluation: Oral exam for that comprises 50% of the final mark. In this examination, we will discuss the practical reports and evaluate the knowledge and insight of the student into the related computational methods.
- Allowed unsatisfactory mark
- The supplementary Teaching and Examination Regulations of your faculty stipulate whether an allowed unsatisfactory mark for this programme unit is permitted.
Academic context
This offer is part of the following study plans:
Bachelor of Chemistry: Default track (only offered in Dutch)