Hartree-Fock Approximate Molecular Orbital Theory

Justin T. Fermann

Contents

   1.Purpose (which we've been through)

   2.The Hamiltonian

          Kinetic energy operators

          Coulombic potential operators

   3.The Wave Function

          1-electron orbitals

          Hartree products

          Slater determinants

   4.Hamiltonian as Energy Operator, Schrodinger Equation

          Integrals over one electron operators

          Integrals over two electron operators

          Specific case energy expressions

          General form of HF energy

   5.What Variational Parameter?

          LCAO-MO theory, energy in AO basis

          Density Matrices

   6.Hartree-Fock Equations

          Lagrangs's Undetermined Multipliers

          A load 'o math

   7.Matrix Formalism

   8.Program Outline 

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