All NewsPractical course: Computational chemistry / Theoretical chemistry
Contents
- 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
- CC/TC script
- Fortran introduction with example programs and introductory exercises
- BLAS library, LAPACK library, with parameter list specifications for both BLAS and LAPACK
- free Fourier transform library