与课程内容有关的指定阅读文献列于下表中，以及需要阅读的参考书籍： Szabo, Attila, and Neil S. Ostlund. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. New York: McGraw-Hill, Inc., 1989. ISBN: 0070627398. 一些推荐的参考文献列于下表

读物列表

课次	内容	读物
1	介绍，教材与笔记，多体薛定谔方程，密度泛函理论，例子与启发
2	电子自旋，自旋轨道，分子轨道理论，价键理论	复习量子力学, 求解氢原子。
3	Hartree-Fock理论，矩阵变换
4	数学基础，狄拉克符号，高斯03计算	阅读SO, pp. 1-30.
5	电子课辅导
6	Hartree-Fock方程的求解，变分原理，平均场理论
7	H-F方程的求解(cont.)，本征值的含义，基组介绍	阅读SO, pp. 108-122, 131-149.
8	Gaussian基组
9	关联, CI（组态相互作用）, MP微扰理论	阅读SO, pp. 60-64, 320-326, 350-353; study graphs 375-376; 略去 SO 第4章.
10	密度泛函理论(DFT)介绍	阅读印制的DFT章节. DFT 文献1: Hohenberg, P., and W. Kohn. "Inhomogeneous Electron Gas." Physical Review 136, no. 3B (9 November, 1964): B864-B871. DFT 文献 2: Kohn, W., and L. J. Sham. "Self-Consistent Equations Including Exchange and Correlation Effects." Physical Review 140, no. 4A – 15 (November 1965): A1133-A1138.
11	DFT: Kohn-Sham方程的求解和交换-关联泛函
12	耦合簇理论QCISD, G1, G2	略去 SO 第5章
13	G1, G2 (cont.), 比较，NCSA工作组, 课题	阅读印制读物 G2 Assessment: Curtiss, Larry A., Krishnan Raghavachari, Paul C. Redfern, and John A. Pople. "Assessment of Gaussian-2 and Density Functional Theories for the Computation of Enthalpies of Formation." The Journal of Chemical Physics 106, no. 3 (15 January 1997): 1063-1079. G3 Theory: Curtiss, Larry A., Krishnan Raghavachari, Paul C. Redfern, Vitaly Rassolov, and John A. Pople. "Gaussian-3 (G3) Theory for Molecules Containing First and Second-row Atoms." The Journal of Chemical Physics 109, no. 18 (8 November 1998): 7764-7776.
14	平面波赝势方法(PWPP)
15	PWPP (cont.), 经典分子动力学介绍(MD)
16	Car-Parrinello分子动力学方法	Original Car-Parrinello Paper: Car, R., and M. Parrinello. "Unified Approach for Molecular Dynamics and Density-Functional Theory." Physical Review Letter 55, no. 22–25 (November 1985): 2471-2474.
17	运行Car-Parrinello程序	复习第15和16课讲义关于分子动力学的内容
18	Car-Parrinello分子动力学应用
19	嵌入，反应场方法，溶液，QM/MM的结合使用
20	研究复合物自由能图景与反应性
21	计算反应速率常数
22	期末课题提交 I
23	期末课题提交 II
24	选择性设计，硫的拮抗剂，氧化自发催化(由课程教学助理提供)

推荐读物

Jensen, Frank. Introduction to Computational Chemistry. New York: John Wiley and Sons, 1999. ISBN: 0471980854.

Hehre, Warren J., Leo Radom, Paul v.R. Schleyer, and J. A. Pople. Ab initio Molecular Orbital Theory. New York: John Wiley and Sons, 1986. ISBN: 0471812412. [这是一篇包含大量数据的经典文献，集中讨论了用高斯基组进行的计算]

Parr, Robert G., and Weitao Yang. Density-Functional Theory of Atoms and Molecules. New York: Oxford University Press, 1989. ISBN: 0195042794. [密度泛函的经典书籍]

Levine, Ira N. Quantum Chemistry. 5th ed. Upper Saddle River, NJ: Prentice Hall, 2000. ISBN: 0136855121. [关于量子力学以及有几章关于电子结构计算的好的介绍性书籍]

Martin, Richard M. Electronic Structure: Basic Theory and Practical Methods. Cambridge, UK: Cambridge University Press, 2004. ISBN: 0521782856. [从物理学的角度来看是近年来关于电子结构计算的很好的书籍，主要集中于密度泛函的的理论]

Cohen-Tannoudji, Claude, Bernard Diu, and Franck Laloë. Quantum Mechanics. New York: John Wiley and Sons, 1977. ISBN: 0471164321. [量子力学书籍众多书目的一本]

Hill, Terrell L. An Introduction to Statistical Thermodynamics. Reading, MA: Addison-Wesley Publishing Company, 1962. [包含有高斯方法使用的基本的统计力学公式，Dover版可得]

McQuarrie, Donald A. Statistical Mechanics. New York: Harper Collins Publishers, Inc., 1976. ISBN: 0060443669. [比Hill的书叙述得更加详细]

Ashcroft, Neil W., and N. David Mermin. Solid-State Physics. Fort Worth: Harcourt Brace College Publishers, 1976. ISBN: 0030493463. [一篇经典文章]