Practical course: Computational chemistry / Theoretical chemistry


  • Basic introduction to Fortran and gnuplot
  • Numerical solution of the time independent Schrödinger equation
  • Classical dynamics (molecular dynamics, MD)
  • Numerical solution of the time-dependent Schrödinger equation
    • Gaussian wave packets in the harmonic and Morse oscillator potential
    • Comparison to classical dynamics
    • Calculation of spectra via fast Fourier transform of the autocorrelation function

Course material