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Computational Chemistry and Molecular Simulations (CCMS)


Admission requirements

Core course in MSc Chemistry – Energy & Sustainability; elective course in MSc Chemistry – Chemical Biology, MSc Life Science and Technology and MSc Physics

Students with a BSc degree in MST with a major in Chemistry have enough background knowledge for the CCMS course. Other students should have a basic knowledge of molecular quantum mechanics (Hermitian operators, Schrödinger equation, concept of atomic and molecular orbitals, meaning of the wave function) and linear algebra (systems of linear equations, matrices, eigenvalues and eigenvectors).

There is an online, voluntary revision-lecture before the start of the actual lecture series, covering the most important prerequisites and giving a reminder of knowledge needed in the course. This voluntary lecture is strongly recommended for LST students and those who feel that their last quantum mechanics course is already long ago.

This course was previously given under the name Modern Quantum Chemistry (MQC), uSis code 4423MQCL4. This course cannot be combined with MQC in a programme or used in a MSc programme when MQC was taken in the BSc programme.


The course introduces the theory, implementation and use of modern computational techniques in physical chemistry. Computational chemistry is nowadays an indispensable tool complementary to experimental data and increasingly able to accurately predict properties of novel molecules/materials. Main topics that will be covered are: Born-Oppenheimer approximation, variational principle, Hartree-Fock, correlated electronic structure methods, density functional theory, molecular mechanics, molecular dynamics (MD) simulations, ab initio MD, quantum-mechanics molecular-mechanics (QM/MM) methods, non-adiabatic MD. The acquired theoretical knowledge will be used in practical applications with computer exercises.

Course objectives

At the end of the course students:

  • will be able to assess the range of applicability of the various computational methods and will have fundamental knowledge of the approximations involved

  • will experience how different theoretical/computational tools can be used in practical applications

  • will be able to select and use computational tools appropriate to tackle a specific research question

  • will have gained the necessary knowledge and experience to perform research projects in computational and theoretical chemistry

  • will learn the language of modern computational chemistry and be able to analyse a scientific computational chemistry article from the current literature


Schedule information can be found on the website of the programmes.
Assignments and deadlines are communicated via Brightspace.

Mode of instruction

Lectures, videos and lecture notes for (home-)study, homework assignments, computer labs sessions, discussions.
Lectures, exercise classes and computer labs may be held online if necessitated by corona measures. Videos and lecture notes will supplement online learning.
For on-campus lectures, students need to bring their own laptop.

Assessment method

1) Written examination (70%). The written exam will be an open book exam.
2) Reports on computer exercises (30%)
3) Homework exercises (bonus)

In the first part of the lecture series, computer labs and exercises will be integrated into the lectures. These lab sessions do not require a written report. Active participation in these lectures is, however, considered mandatory. Students participating in less than 50% of these classes can be excluded from the exam.
In the second part of the lecture series, computer labs will be held in two dedicated lab sessions. Presence at these lab sessions is considered mandatory. Students not participating in these labs without discussing this a priori with the lecturers can be excluded from the exam. The lab reports to these sessions make up 30% of the final grade.
A minimum grade of 5.0 is needed for both written examination and lab reports to pass the course.

Reading list

Essentials of Computational Chemistry: Theories and Models, 2nd Edition; Christopher J. Cramer, Wiley, 2004. Lecture notes, articles, exercises, additional material will be provided on Brightspace


Register for this course via uSis


Dr. Francesco Buda, Dr. Katharina Doblhoff-Dier


According to OER article 4.8, students are entitled to view their marked examination for a period of 30 days following the publication of the results of a written examination. Students should contact the lecturer to make an appointment for such an inspection session.