Course Outline

Course: Computational Chemistry
Year: 2025 Semester: Spring (2025-1)
Credit: 3
Course Number: 2708003
Teacher: Prof. Wei-Ping Hu (E-mail: chewph@ccu.edu.tw)
Department: Chemistry and Biochemistry
Classroom: Chemistry 313
Web Page: http://deptche.ccu.edu.tw/Chemistry/Comp_Chem/

Contents:
 History of Computation
 Atomic Structure
 Introduction to Computational Chemistry
 Coordinate Systems and Model Building
 Basic Principles of Quantum Mechanics
 Methods of Quantum Chemistry
 Basis Sets
 Atomic Calculation
 Molecular Structure and Potential Energy Surface
 Chemical Thermodynamics
 Chemical Dynamics
 Electronic Excited States
 Solvation Effects

Evaluation: Reports 40%, Mid-Term Exam. 30%, Final Exam. 30%

References:
Ira N. Levine, Quantum Chemistry, 5th Edition, Prentice Hall, 2000.
Frank Jensen, Introduction to Computational Chemistry, 2nd Edition, Wiley 2006.
Christopher J. Cramer, Essential of Computational Chemistry, Theories and Models, 2nd Edition, Wiley 2004.
Andrew R. Leach, Molecular Modelling, 2nd Edition, Prentice Hall 2001.
Mark A. Ratner, George C. Schatz, Introduction to Quantum Mechanics in Chemistry, Prentice Hall 2001.
Encyclopedia of Computational Chemistry, Wiley.

課程目標： 使學生熟悉量子化學基礎理論與計算方法，並廣泛運用於化學相關研究中所需使用之分子模擬工作。

上課時間：週二 8:45-11:30
上課地點：化生系 313
授課教師：胡維平 教授 (E-mail: chewph@ccu.edu.tw)
課號：2605457
助教：陳奕雯 (分機 61411, E-mail: wen260@alum.ccu.edu.tw)
課程網頁： http://deptche.ccu.edu.tw/Chemistry/Comp_Chem/
成績計算方式：期中考 (4/21) 30%；期末考 (6/9) 30%；平常成績 40%

課程綱要：

計算機發展史與計算化學程式簡介
原子結構與量子力學
計算化學簡介
座標系統與模型的建立
元素的起源 (請參考化學元素的起源)
量子力學基本原理 (請參考物化課程網頁)
量子化學方法
基底函數
原子結構計算
分子結構計算與位能曲面
熱力學性質計算 (Normal Mode Analysis)
動力學性質計算
激發態計算
多階電子結構理論
溶劑效應

參考書：

Frank Jensen, Introduction to Computational Chemistry 3rd Edition, Wiley (2017)
ISBN-10: 1118825993
ISBN-13: 978-1118825990

Jeremy Harvey, Computational Chemistry, Oxford University Press (2018)
ISBN-10: 0198755503
ISBN-13: 978-0198755500

Encyclopedia of Computational Chemistry, Wiley.

Christopher J. Cramer, Essential of Computational Chemistry, Theories and Models, 2nd Edition, Wiley 2004.

Ira N. Levine, Quantum Chemistry, 5th Edition, Prentice Hall, 2000.

Andrew R. Leach, Molecular Modelling, 2nd Edition, Prentice Hall 2001.

Mark A. Ratner, George C. Schatz, Introduction to Quantum Mechanics in Chemistry, Prentice Hall 2001.