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References I. B. Foresman and A. Frisch, Exploring Chemistry with Electronic Structure Methods, A. Szabo and N. S. Ostlund, Modern Quantum Chemistry an introduction to advanced electronic structure theory Quantum Chemistry (Fifth Ed.) Ira N. Levine Prentice Hall, Inc. 2000  量子化学-基本原理和从头计算法 徐光宪 黎乐民 王德民 科学出版社，2001 ?? 量子化学 唐敖庆 等 科学出版社，1982 /course/quanchem/books Notions for one- and two-electron integrals LCAO Approximation numerical solutions for the Hartree-Fock orbitals only practical for atoms and diatomics diatomic orbitals resemble linear combinations of atomic orbitals e.g. sigma bond in H2 ? ? 1sA + 1sB for polyatomics, approximate the molecular orbital by a linear combination of atomic orbitals (LCAO) SCF iteration process Orthogonalization of the basis It can Reduce Roothaan equation to the matrix eigenvalue problem FC = ESC → FC = EC 作业：列出你所知道的几种化简方法 SCF procedure Interpretation of solutions of the HF equations Orbital energies An approximation method for calculating ionization potentials and electron affinities Approximation underlying the Koopman’s theorem The charge density Expectation values and Population Analysis The energy of electrons: E0 = Ψ|He|Ψ Dipole moment The total number of electrons The net charge associated with an atoms 作业: 利用约化的单电子密度矩阵表示上面物理量 Basis Sets forMolecular Orbital Calculations Basis Functions ?’s are called basis functions usually centered on atoms can be more general and more flexible than atomic orbitals larger number of well chosen basis functions yields more accurate approximations to the molecular orbitals Slater-type Functions exact for hydrogen atom used for atomic calculations right asymptotic form correct nuclear cusp condition 3 and 4 center two electron integrals cannot be done analytically Gaussian-type Functions die off too quickly for large r no cusp at nucleus all two electron integrals can be done analytically Contracted Gaussian Basis Functions a fixed linear combination of gauss