Introduction to Theoretical Chemistry
Since this is a module across several semesters and with several different parts, please contact Prof. Hartke in advance if you want to take part. This simplifies both your and our organisation immensely. This is particularly relevant for the practical parts of this module (cf. module description).
- theoretical background to quantum chemistry (beyond chem407)
- basic introduction to quantum description of nuclear motion.
- current organizational news
- lecture contents
- practical course script
- Fortran script, example programs, Fortran introductory exercises
- BLAS library, LAPACK libraray, with parameter list specifications for both BLAS and LAPACK.
- dsyev.f, dsygv.f
- for FFT, take the double precision clone of fftpack
- programs for time-dependent wavepacket propagation