General aspects#

In this section we will cover general aspects of electronic structure theory calculations.

  • Orbitals and basis sets
    An introduction to wave functions for single-electron systems is given.

  • Slater determinants
    An introduction to many-electron wave functions is given.

  • Operators and matrix elements
    An introduction to one- and two-electron operators is given together with a presentation of their associated matrix elements.

  • Electron spin
    Definitions of spin operators and a visual illustration of collinear and noncollinear spin densities.

  • Integral evaluation
    A presentation of a technique to transform integrals in the AO basis to the MO basis as needed for correlated wave function methods.

  • Electron correlation
    Definitions of correlation energy and a visual exploration of the effects of electron correlation on one- and two-particle densities.

  • Rayleigh–Schrödinger perturbation theory
    A presentation of the perturbation theory in a form useful for Møller–Plesset methods.

  • Second quantization
    A presentation of the occupation number formalism is given.