Nagoya University, School of Engineering Lecture information system (SYLLABUS)

Quantum Chemistry III(2.0 credits)

Code:10170
Course Type:Basic Specialized Courses
Class Format:Lecture
Course Name : Chemistry
Starts 1 : 3 Spring Semester
Elective/Compulsory : Elective
Lecturer : Kazuhiro FUJIMOTO Designated Associate Professor 

•Course Purpose
The accurate description of the electronic structure of large molecules is an important topic in the field of quantum chemistry, and is required for the accurate understanding of chemical phenomena. In this class, theoretical concepts for large-scale calculations will be covered.

•Prerequisite Subjects
Quantum Chemistry I & II

•Course Topics
1. Born-Oppenheimer approximation
2. LCAO-MO theory: Hartree-Fock theory
3. Electron correlation problem
4. Basis sets in quantum chemical calculations
5. Intermolecular interactions
6. Molecular mechanics
7. How to treat large number of particles (QM/MM, FMO, and DC)

It is desirable to read a textbook or reference materials before a class

•Textbook
do not appoint the textbook

•Additional Reading
Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (A. Szabo and N.S. Ostlund), Dover Publications, Inc.

•Grade Assessment
Final examination and attendance

•Notes

•Contacting Faculty

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