554017 Advanced Computational Chemistry

(Laskennallisen kemian jatkokurssi)


This course addresses the methods used in ab initio molecular electronic-structure theory. Its focus is at wave-function-based methods and their origin in fundamental quantum mechanics.

The course covers the following topics:

The course is targeted at graduate or advanced undergraduate students in chemistry or physics with preliminary knowledge of quantum mechanics and an interest in working in the fields of computational and theoretical chemistry. Participants who are already familiar with quantum chemistry will deepen their knowledge on the fundamental basis of the commonly used methods, while students of other disciplines can get hands-on experience on the methods for solving the Schrödinger equation in the case of many interacting particles.

Course material

Lecture notes (pdf) (1.1 MB) for the course. Last update Jan 11 2009.

Examples of project work topics

The following are suggestions for project works. Feel free to suggest modifications into them or a topic that interests you more and/or fits to your current research.

Correlation-consistent basis sets In this project, you will acquaint yourself with the correlation-consistent basis sets, which are the most "physical" Gaussian basis sets in the literature, and present

Discussion in terms of basis-set completeness suits naturally here.

Configuration state functions As discussed in the lectures, the exact non-relativistic wave function is an eigenfunction of the total and projected spins, whereas the Slater determinants are eigenfunctions of the projected spin only. We can set up a basis of functions that are simultaneous eigenfunctions of the orbital occupation-number operators as well as the operators for the projected and total spins - such spin-adapted functions are called configuration state functions (CSF).


Basis-set superposition error: In this project, you will familiarize yourself with a feature of finite basis sets not discussed on the lectures: the basis-set superposition error.

CC2 model

Operation CCSD overload

Treatment of O3 with multi-configurational wave functions

Møller-Plesset perturbation theory

You may include some calculations for demonstration purposes.

A detailed and well-written report (in English or Finnish) is expected together with a short presentation at the end of the course. The projects may be carried out in groups of two or three, but of course doing them solely is possible too.