470-6404/01 – Introduction to Quantum Chemistry with Applications (ZKCHEM)

Gurantor departmentDepartment of Applied MathematicsCredits10
Subject guarantordoc. RNDr. René Kalus, Ph.D.Subject version guarantordoc. RNDr. René Kalus, Ph.D.
Study levelpostgraduate
Study languageCzech
Year of introduction2012/2013Year of cancellation
Intended for the facultiesUSPIntended for study typesDoctoral
Instruction secured by
LoginNameTuitorTeacher giving lectures
KAL0063 doc. RNDr. René Kalus, Ph.D.
VIT0060 Mgr. Aleš Vítek, Ph.D.
Extent of instruction for forms of study
Form of studyWay of compl.Extent
Full-time Examination 2+2
Combined Examination 10+0

Subject aims expressed by acquired skills and competences

Understand the structure and methodology of quantum chemistry, master basic as well as selected advanced methods of quantum chemistry on application level, be able to solve simple problems of material science via quantum chemistry methods.

Teaching methods

Lectures
Individual consultations
Project work

Summary

Basic concepts and methods of quantum chemistry, selected applications using quantum chemistry software packages (Molpro, Gaussian): - quantum theory of many-particle systems - approximate methods - Hartree-Fock methods - MO-LCAO methods, atomic basis sets - correlation energy and post-HF methods - DFT methods - applications (single-energy calculations, CBS extrapolations, superposition error, structure optimizations, molecular vibrations, reaction paths, thermochemistry

Compulsory literature:

[2] J. B. Foresman, A E. Frisch, Exploring Chemistry with Electronic Structure Methods, Gaussian Inc., Pittsburgh 2000.

Recommended literature:

[4] F. L. Pilar, Elementary Quantum Chemistry, 2nd Ed., McGraw Hill, New York 1990. [5] Ed. J. Grotendorst, Modern Methods and Algorithms of Quantum Chemistry, vol. 3, Juelich: NIC Series 2000 (http://www2.fz-juelich.de/nic-series/Volume1/Volume1.html). [6] manuál balíku Molpro (http://www.molpro.net/info/current/doc/manual/?portal=user&choice=User%27s+manual) [7] manuál balíku Gaussian (http://www.gaussian.com/g_tech/g_ur/g09help.htm)

Way of continuous check of knowledge in the course of semester

Project elaboration and its presentation and defence, oral exam.

E-learning

Další požadavky na studenta

Elaboration of a project as assigned at the beginning of the semester.

Prerequisities

Subject has no prerequisities.

Co-requisities

Subject has no co-requisities.

Subject syllabus:

Basic concepts and methods of quantum chemistry, selected applications using quantum chemistry software packages (Molpro, Gaussian): - quantum theory of many-particle systems - approximate methods - Hartree-Fock methods - MO-LCAO methods, atomic basis sets - correlation energy and post-HF methods - DFT methods - applications (single-energy calculations, CBS extrapolations, superposition error, structure optimizations, molecular vibrations, reaction paths, thermochemistry

Conditions for subject completion

Full-time form (validity from: 2013/2014 Winter semester)
Task nameType of taskMax. number of points
(act. for subtasks)
Min. number of points
Examination Examination  
Mandatory attendence parzicipation:

Show history
Combined form (validity from: 2013/2014 Winter semester)
Task nameType of taskMax. number of points
(act. for subtasks)
Min. number of points
Examination Examination  
Mandatory attendence parzicipation:

Show history

Occurrence in study plans

Academic yearProgrammeField of studySpec.FormStudy language Tut. centreYearWSType of duty
2019/2020 (P3942) Nanotechnology (3942V001) Nanotechnology P Czech Ostrava Choice-compulsory study plan
2019/2020 (P3942) Nanotechnology (3942V001) Nanotechnology K Czech Ostrava Choice-compulsory study plan
2018/2019 (P3942) Nanotechnology (3942V001) Nanotechnology P Czech Ostrava Choice-compulsory study plan
2018/2019 (P3942) Nanotechnology (3942V001) Nanotechnology K Czech Ostrava Choice-compulsory study plan
2018/2019 (P2658) Computational Sciences (2612V078) Computational Sciences P Czech Ostrava Choice-compulsory study plan
2018/2019 (P2658) Computational Sciences (2612V078) Computational Sciences K Czech Ostrava Choice-compulsory study plan
2017/2018 (P2658) Computational Sciences (2612V078) Computational Sciences P Czech Ostrava Choice-compulsory study plan
2017/2018 (P2658) Computational Sciences (2612V078) Computational Sciences K Czech Ostrava Choice-compulsory study plan
2017/2018 (P3942) Nanotechnology (3942V001) Nanotechnology P Czech Ostrava Choice-compulsory study plan
2017/2018 (P3942) Nanotechnology (3942V001) Nanotechnology K Czech Ostrava Choice-compulsory study plan
2017/2018 (P3942) Nanotechnology K Czech Ostrava Choice-compulsory study plan
2016/2017 (P3942) Nanotechnology (3942V001) Nanotechnology P Czech Ostrava Choice-compulsory study plan
2016/2017 (P3942) Nanotechnology (3942V001) Nanotechnology K Czech Ostrava Choice-compulsory study plan
2016/2017 (P2658) Computational Sciences (2612V078) Computational Sciences P Czech Ostrava Choice-compulsory study plan
2016/2017 (P2658) Computational Sciences (2612V078) Computational Sciences K Czech Ostrava Choice-compulsory study plan
2015/2016 (P3942) Nanotechnology (3942V001) Nanotechnology P Czech Ostrava Choice-compulsory study plan
2015/2016 (P3942) Nanotechnology (3942V001) Nanotechnology K Czech Ostrava Choice-compulsory study plan
2015/2016 (P2658) Computational Sciences (2612V078) Computational Sciences P Czech Ostrava Choice-compulsory study plan
2015/2016 (P2658) Computational Sciences (2612V078) Computational Sciences K Czech Ostrava Choice-compulsory study plan
2014/2015 (P3942) Nanotechnology (3942V001) Nanotechnology P Czech Ostrava Choice-compulsory study plan
2014/2015 (P3942) Nanotechnology P Czech Ostrava Choice-compulsory study plan
2014/2015 (P3942) Nanotechnology (3942V001) Nanotechnology K Czech Ostrava Choice-compulsory study plan
2013/2014 (P3942) Nanotechnology (3942V001) Nanotechnology P Czech Ostrava Choice-compulsory study plan
2013/2014 (P3942) Nanotechnology (3942V001) Nanotechnology K Czech Ostrava Choice-compulsory study plan
2012/2013 (P3942) Nanotechnology (3942V001) Nanotechnology P Czech Ostrava Choice-compulsory study plan
2012/2013 (P3942) Nanotechnology (3942V001) Nanotechnology K Czech Ostrava Choice-compulsory study plan

Occurrence in special blocks

Block nameAcademic yearForm of studyStudy language YearWSType of blockBlock owner