NWI-MOL174
Computational and Theoretical Chemistry 1
Course infoSchedule
Course moduleNWI-MOL174
Credits (ECTS)3
CategoryBA (Bachelor)
Language of instructionEnglish
Offered byRadboud University; Faculty of Science; Moleculaire Wetenschappen;
Lecturer(s)
Coordinator
dr. T. Karman
Other course modules lecturer
Lecturer
dr. T. Karman
Other course modules lecturer
Contactperson for the course
dr. T. Karman
Other course modules lecturer
Examiner
dr. T. Karman
Other course modules lecturer
Academic year2023
Period
KW3  (29/01/2024 to 07/04/2024)
Starting block
KW3
Course mode
full-time
Remarks-
Registration using OSIRISYes
Course open to students from other facultiesYes
Pre-registrationNo
Waiting listNo
Placement procedure-
Aims
After this course, you will be able to program and numerically solve chemical problems including
  • Geometry optimization (given a force field)
  • Molecular vibrations
  • Normal mode vibrations of polyatomic molecules
Content
This course illustrates how computers can be used to solve chemical problems numerically. Explicitly, we will write computer code to numerically solve anharmonic vibrations, find equilibrium geometries, and normal mode vibrations of polyatomic molecules. This is used to predict vibration absorption spectra that can be observed experimentally, or to compute contributions to the partition function. You will learn numerical methods and gain hands-on experience translating a chemical problem into computer code, converging numerical results, and exploiting symmetry and using basis-set contractions to speed up numerical calculations.
Basic programming skills for example in MATLAB or Python are required.

Instructional Modes
Presumed foreknowledge
You should have finished the obligatory chemistry courses on quantum mechanics, chemical bonding, and computer programming.
Test information
Computer assignments (pass / fail)
Written exam
 
Specifics
 
Instructional modes
Lecture

Practical computer training

Tests
Exam
Test weight1
Test typeExam
OpportunitiesBlock KW3, Block KW4

Computer assignment
Test weight0
Test typeAssignment