Course Name Code Semester T+U Hours Credit ECTS
Molecular Modelling FIZ 608 0 3 + 0 3 6
Precondition Courses Quantum mechanics and atomic and molecular physics must have taken.
Recommended Optional Courses
Course Language Turkish
Course Level Doctorate Degree
Course Type Optional
Course Coordinator Prof.Dr. DAVUT AVCI
Course Lecturers Doç.Dr. ÖMER TAMER,
Course Assistants Research assistants of atomic and molecular physics
Course Category
Course Objective To provide some fundamental subjects for graduate students who will make theoretical and experimental studies in atomic and molecular physics field.
Course Content General information about molecules, The basic concepts in moleculer modeling, Molecular Mechanics Methods, Restricted and unrestricted Hartree-Fock method, Basis sets, Classification of basis sets, The optimization of molecular geometric structure, Application, Electron correlation methods, Density functional theory (DFT), QM/MM hybrid models, Application.
# Course Learning Outcomes Teaching Methods Assessment Methods
1 Defines the molecule and general properties of molecules. Lecture, Question-Answer, Discussion, Demonstration, Problem Solving, Testing, Homework, Performance Task,
2 Obtains the ability to compare experimental results with theoritical results. Lecture, Question-Answer, Discussion, Demonstration, Problem Solving, Testing, Homework, Performance Task,
3 Knows how to apply theoritical information to works in todays conditions. Lecture, Question-Answer, Discussion, Drilland Practice, Demonstration, Problem Solving, Testing, Homework, Performance Task,
4 Describes the density functional theory. Lecture, Question-Answer, Discussion, Demonstration, Problem Solving, Testing, Homework, Performance Task,
5 Describes the method of HF. Lecture, Question-Answer, Discussion, Problem Solving, Testing, Homework, Performance Task,
6 Knows the hybrid models and applies to some problems. Lecture, Question-Answer, Discussion, Drilland Practice, Problem Solving, Testing, Homework, Performance Task,
Week Course Topics Preliminary Preparation
1 General information about molecules [1] pp. 1-5
2 The basic concepts in moleculer modeling [2] pp. 3-11
3 Molecular Mechanics Methods [1] pp. 6-52
4 Restricted and unrestricted Hartree-Fock method [3] pp. 276-285
5 Basis sets [3] pp. 285-290
6 Classification of basis sets [2] pp. 97-110
7 The optimization of molecular geometric structure [2] pp. 39-59
8 Application [2] pp. 49-59
9 MIDTERM EXAM
10 Electron correlation methods [3] pp. 291-301
11 Density functional theory (DFT) [3] pp. 301-304
12 Density functional theory (DFT) [2] pp. 177-194
13 QM/MM hybrid models [1] pp. 177-194
14 Application [3] pp. 316-319
Resources
Course Notes [1] F. JENSEN, Introduction to Computational Chemistry, John Wiley & Sons, 1999.<br>[2] J.B. Foresman, A. Frisch, Exploring Chemistry with Electronic Structure Methods, Gaussian Inc., Pittsburgh PA 1996.<br>[3] P.W. ATKINS,R.S. FRIEDMAN, Molecular Quantum Mechanics, Oxford University Press Inc., 1997.
Course Resources [4] C. J. CRAMER, Essentials of Computational Chemistry: Theories and Models, John Wiley & Sons, 2004.
[5] I.R. LEVINE, Quantum Chemistry, Prentice-Hall, 1991.
[6] I. PRIGOGINE, S. A. RICE, dvances in Chemical Physics, John Wiley & Sons, 1996.
Order Program Outcomes Level of Contribution
1 2 3 4 5
1 Using the knowledge of graduate and postgraduate education in postgraduate level. X
2 To be able to make literature search, presentation, experimental setup preparation, application and explication of results. X
3 To be able to join interdisciplinary and multidisciplinary team works. X
4 Sharing their concepts in seminar, symposium, conference etc. by using the skills of self-study.
5 To be able to prepare a scientific publication with the knowledges obtained from graduate and postgraduate studies.
6 Design and apply theoretical, experimental and model-based research; the ability to analyze and resolve complex problems that arise during this
Evaluation System
Semester Studies Contribution Rate
1. Ara Sınav 60
1. Kısa Sınav 5
2. Kısa Sınav 5
1. Ödev 30
Total 100
1. Yıl İçinin Başarıya 50
1. Final 50
Total 100
ECTS - Workload Activity Quantity Time (Hours) Total Workload (Hours)
Course Duration (Including the exam week: 16x Total course hours) 16 3 48
Hours for off-the-classroom study (Pre-study, practice) 16 3 48
Mid-terms 1 12 12
Quiz 2 3 6
Assignment 1 8 8
Final examination 1 20 20
Total Workload 142
Total Workload / 25 (Hours) 5.68
dersAKTSKredisi 6