Information for foreign students


UNIWERSITY OF WARSAW

1 Pasteura Str., 02-093 Warsaw, Poland, phone: +48 (0)22 822 02 11

48


Subject

Theory of the electronic
structure of molecules


No / course unit code

1200-1STEMW7
SOCRATES: 13300

Semester

1M

Type of course

Lecture


Teaching hours
 per semester    per week

30      2

ECTS credits

2


Lecturer:

Prof. dr. hab. Bogumił Jeziorski
Room: 504     Phone extn.: 209     email: jeziorski@chem.uw.edu.pl

Teaching Division:

Theoretical Chemistry and Crystallochemistry

Educational and
professional goals:

Students will acquire the knowledge of the most useful methods of the electronic structure theory. They will understand their range of applicability, and the level of accuracy achievable using the present-day computational facilities. The purpose of the course is also to give some idea about the most important current research problems of the electronic structure theory. The course is offered primarily to students specializing in theoretical chemistry, but can also be useful to students in other subfields of chemistry who utilize electronic structure codes in their research.

Course description:

Separation of the electronic and nuclear motion. Significance of the electronic structure theory for the quantum theory of molecules and the theory of chemical reactions. Separation of the spin and spatial part of the wave function. The symmetry groups of many-electron systems. Second quantization, density matrices and their properties. Mean-field theories. Closed- and open-shell Hartree-Fock theory. Atomic basis sets and computation of molecular integrals. Stability of solutions. Direct approach to Hartree-Fock theory. Linear scaling in the Hartree-Fock theory.
The concept of the electronic correlation. The physical origin of the electronic correlation and the classification of its basic types.
Moller-Plesset perturbation theory - algebraic and diagrammatic approaches. Convergence behavior of the Moller-Plesset expansion. Localization and the linear scaling in Moller-Plesset theory. Open-shell generalizations of Moller-Plesset theory.
Configuration interaction theory. Multiconfiguration self-consistent field theory. Separability problem and size consistency.
Single-reference coupled cluster theory. Relation to Moller-Plesset theory. Role of triple and higher excitations. CCSD(T) approach.
Open-shell generalizations of the coupled cluster theory. Single-reference approach to high-spin states. Exponential representations of open-shell wave function. State and valence universality.
Theory of static molecular properties. The role of Hellmann-Feynman theorem and the orbital relaxation effects.
Calibration of the electronic structure methods. Role of basis sets and type of excitations. Extrapolation methods.
Density functional theory.

Required background:


It is assumed that students have already acquired some knowledge of quantum chemistry, in particular, that they took the course "Quantum Chemistry B".

Form of assessment:


Exam

Remarks:

-




Supervisor: Jadwiga Skupinska

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