Theoretical chemistry Field of study: Chemistry
Programme code: W4-S2CH19.2024

Module name: Theoretical chemistry
Module code: W4-CH-S2-1-CHT
Programme code: W4-S2CH19.2024
Semester: winter semester 2024/2025
Language of instruction: Polish
Form of verification: exam
ECTS credits: 6
Purpose and description of the content of education:
Moduł Chemia teoretyczna ma za zadanie zapoznanie studentów z ważniejszymi pojęciami chemii teoretycznej, w szczególności wyrobienie umiejętności posługiwania się chemią obliczeniową jako metodą alternatywną do badań eksperymentalnych. Główny akcent kładzie się na zastosowanie metod chemii kwantowej, na różnych poziomach dokładności, do określania charakterystyki spektralnej i właściwości związków chemicznych oraz do opisu struktury połączeń chemicznych na gruncie chemii teoretycznej.
List of modules that must be completed before starting this module (if necessary): not applicable
Learning outcome of the module Codes of the learning outcomes of the programme to which the learning outcome of the module is related [level of competence: scale 1-5]
Zna klasy metod obliczeniowych: DFT (związane z pojęciem gęstości elektronowej) i WFT (związane z pojęciem funkcji falowej. [W4-CH-S2-1-CHT_01]
 CH_W01 [3/5] CH_W06 [5/5]
Rozumie rolę przybliżenia jednoelektronowego w metodach kwantowochemicznych. Zna metodę Hartree-Focka. [W4-CH-S2-1-CHT_02]
 CH_W06 [4/5]
Zna pojęcie korelacji elektronowej i potrafi wskazać metody obliczeniowe uwzględniające efekty korelacyjne. [W4-CH-S2-1-CHT_03]
 CH_W06 [3/5]
Zna metodę DFT w ujęciu Kohna-Shama. [W4-CH-S2-1-CHT_04]
 CH_W06 [4/5]
Zna elementy teorii grup w zakresie umożliwiającym opis i klasyfikację stanów kwantowych cząsteczek. [W4-CH-S2-1-CHT_05]
 CH_W03 [4/5]
Zna obowiązujące teorie wyjaśniające naturę oddziaływań międzycząsteczkowych oraz potrafi je scharakteryzować i sklasyfikować. [W4-CH-S2-1-CHT_06]
 CH_W01 [2/5] CH_W05 [3/5]
Umie zastosować wybrane programy dostępne w pakietach komercyjnych do obliczeń w zakresie chemii kwantowej. [W4-CH-S2-1-CHT_07]
 CH_U02 [3/5]
Umie zastosować metody kwantowochemiczne do badania struktury i energetyki molekularnej. [W4-CH-S2-1-CHT_08]
 CH_U02 [5/5]
Umie wybrać i dostosować bazy funkcyjne do realizowanych obliczeń. [W4-CH-S2-1-CHT_09]
 CH_U02 [3/5]
Umie scharakteryzować konfiguracje i stany elektronowe. [W4-CH-S2-1-CHT_10]
 CH_U02 [2/5]
Umie zastosować metody obliczeniowe chemii kwantowej do opisu oddziaływań międzycząsteczkowych. [W4-CH-S2-1-CHT_11]
 CH_U02 [3/5]
Ma świadomość komplementarności badań teoretycznych i doświadczalnych i ich roli w poznawaniu struktury materii. [W4-CH-S2-1-CHT_12]
 CH_K01 [2/5]
Form of teaching Number of hours Methods of conducting classes Assessment of the learning outcomes Learning outcomes
lecture [W4-CH-S2-1-CHT_fs_1] 30 Formal lecture/ course-related lecture [a01] 
Description [a03] 
Problem-based lecture [b01] 
Lecture-discussion [b02] 
Screen presentation [c07]  		exam W4-CH-S2-1-CHT_01 W4-CH-S2-1-CHT_02 W4-CH-S2-1-CHT_03 W4-CH-S2-1-CHT_04 W4-CH-S2-1-CHT_05 W4-CH-S2-1-CHT_06 W4-CH-S2-1-CHT_07 W4-CH-S2-1-CHT_10 W4-CH-S2-1-CHT_11
laboratory classes [W4-CH-S2-1-CHT_fs_2] 45 Screen presentation [c07] 
Working with a computer [d01] 
Laboratory exercise / experiment [e01] 
Internship [e05]  		course work W4-CH-S2-1-CHT_07 W4-CH-S2-1-CHT_08 W4-CH-S2-1-CHT_09 W4-CH-S2-1-CHT_10 W4-CH-S2-1-CHT_11 W4-CH-S2-1-CHT_12
The student's work, apart from participation in classes, includes in particular:
Name Category Description
Developing practical skills [a03] Preparation for classes
activities involving the repetition, refinement and consolidation of practical skills, including those developed during previous classes or new skills necessary for the implementation of subsequent elements of the curriculum (as preparation for class participation)
Consulting materials complementary to those indicated in the syllabus [a04] Preparation for classes
agreeing on materials complementary to those indicated in the syllabus, supporting the implementation of tasks resulting from or necessary for class participation
Getting acquainted with the syllabus content [b01] Consulting the curriculum and the organization of classes
reading through the syllabus and getting acquainted with its content
Verification / adjustment / discussion of syllabus provisions [b02] Consulting the curriculum and the organization of classes
consulting the content of the syllabus, possibly in the presence of the year tutor or members of the class group, and, if necessary, reassessing the provisions concerning special conditions for class participation, e.g., space and time requirements, technical and other requirements, including conditions for participation in classes outside the walls of the university, classes organized in blocks, organized online, etc.
Determining the stages of task implementation contributing to the verification of learning outcomes [c01] Preparation for verification of learning outcomes
devising a task implementation strategy embracing the division of content, the range of activities, implementation time and/or the method(s) of obtaining the necessary materials and tools, etc.
Studying the literature used in and the materials produced in class [c02] Preparation for verification of learning outcomes
exploring the studied content, inquiring, considering, assimilating, interpreting it, or organizing knowledge obtained from the literature, documentation, instructions, scenarios, etc., used in class as well as from the notes or other materials/artifacts made in class
Implementation of an individual or group assignment necessary for course/phase/examination completion [c03] Preparation for verification of learning outcomes
a set of activities aimed at performing an assigned task, to be executed out of class, as an obligatory phase/element of the verification of the learning outcomes assigned to the course
Analysis of the corrective feedback provided by the academic teacher on the results of the verification of learning outcomes [d01] Consulting the results of the verification of learning outcomes
reading through the academic teacher’s comments, assessments and opinions on the implementation of the task aimed at checking the level of the achieved learning outcomes
Development of a corrective action plan as well as supplementary/corrective tasks [d02] Consulting the results of the verification of learning outcomes
reviewing and selecting tasks and activities enabling the elimination of errors indicated by the academic teacher, their verification or correction resulting in completing the task with at least the minimum passing grade
Attachments
Module description (PDF)
Information concerning module syllabuses might be changed during studies.
Syllabuses (USOSweb)
Semester Module Language of instruction
(no information given)