Introduction to Theoretical Chemistry


Since this is a module across several semesters and with several professors involved, please contact Profs. Egorova, Herges and Hartke in advance if you want to take part. This simplifies our organisation immensely. This is particularly relevant for the practical parts of this module (cf. module description).


  • theoretical background to quantum chemistry (beyond chem503)
  • basic introduction to quantum description of nuclear motion.

Course material
current organizational news
lecture contents
SoSe2017 presentation papers (password-protected)
practical course scriptFortran script, example programsFortran introductory exercises, BLAS at netlib.orgLAPACK at, with parameter list specifications for both BLAS and LAPACK.