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1 Introduction 1
2 Symmetry and Point Groups 17
3 Quantum Mechanics: A Brief Introduction 37
4 Huckel Molecular Orbital Theory 53
5 Hartree-Fock Theory 93
6 Basis Sets 115
7 Semiempirical Methods 139
8 The Ab Initio Method 155
9 Density Functional Theory 171
10 Reduced Density Matrix 195
11 Molecular Mechanics 205
12 The Modeling of Molecules Through Computational Methods 229
13 High Performance Computing 275
14 Research in Computational Chemistry and Molecular Modeling 297
15 Basic Mathematics for Computational Chemistry 311
A Operators 343
B Huckel MO Heteroatom Parameters 347
C Using Microsoft Excel to Balance Chemical Equations 349
D Simultaneous Spectrophotometric Analysis 357
E Bond Enthalpy of Hydrocarbons 361
F Graphing Chemical Analysis Data 363
G Titration Data Plotting 375
H Curve Fitting in Chemistry 383
I The Solvation of Potassium Fluoride 387
J Partial Molal Volume of ZnCl[subscript 2] 389
Index 391
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