Description of Individual Course Units
Course Unit CodeCourse Unit TitleType of Course UnitYear of StudySemesterNumber of ECTS Credits
9101045962016Quantum Mechanical CalculationsElective128
Level of Course Unit
Second Cycle
Language of Instruction
Turkish
Objectives of the Course
The aim of this course is to give teaches of quantum mechanical calculations and its some important applications
Name of Lecturer(s)
Doç. Dr. Cemal PARLAK
Learning Outcomes
1To teach the quantum mechanical calculations
2To teach some programs related with quantum mechanical calculations
3To be able to use these methods in physical, chemical or biologic applications
Mode of Delivery
Face to Face
Prerequisites and co-requisities
None
Recommended Optional Programme Components
None
Course Contents
Quantum mechanical methods, HF and DFT theories
Weekly Detailed Course Contents
WeekTheoreticalPracticeLaboratory
1Introduction
2Molecular mechanic methods
3Quantum mechanical methods
4Basis sets
5Optimizations
6Vibrational frequencies
7Scale factor
8Mid-term Exam
9NMR properties
10Electronic properties
11General structure and applications of Gaussview program
12General structure of Gaussian program
13Applications of Gaussian program
14General structure of Spartan program
15Applications of Spartan program
16Final Exam
Recommended or Required Reading
1) J. B. Foresman, A. Frisch., Exploring Chemistry with Electronic Structure Methods, Second Ed., Gaussian, Inc., Pittsburgh, 1996. 2) A. Frish, A.B. Nielsen and A.J. Holder, Gaussview Users Manual. Gaussian Inc., 2000. 3) M. Frish, et. al, Gaussian 03 Revision C.02 Gaussian Inc., Pittsburgh PA, 2003
Planned Learning Activities and Teaching Methods
Activities are given in detail in the sections of "Assessment Methods and Criteria" and "Workload Calculation".
Assessment Methods and Criteria
Term (or Year) Learning ActivitiesQuantityWeight
Midterm Examination1100
SUM100
End Of Term (or Year) Learning ActivitiesQuantityWeight
Final Sınavı1100
SUM100
Term (or Year) Learning Activities40
End Of Term (or Year) Learning Activities60
SUM100
Work Placement(s)
None
Workload Calculation
ActivitiesNumberTime (hours)Total Work Load (hours)
Midterm Examination122
Final Examination122
Attending Lectures14342
Report Preparation13030
Report Presentation13030
Individual Study for Homework Problems13030
Individual Study for Mid term Examination14545
Individual Study for Final Examination15050
TOTAL WORKLOAD (hours)231
Contribution of Learning Outcomes to Programme Outcomes
PO
1
PO
2
PO
3
PO
4
PO
5
PO
6
PO
7
PO
8
PO
9
PO
10
PO
11
LO144111411111
LO244111411111
LO344111411111
* Contribution Level : 1 Very low 2 Low 3 Medium 4 High 5 Very High
 
Ege University, Bornova - İzmir / TURKEY • Phone: +90 232 311 10 10 • e-mail: intrec@mail.ege.edu.tr