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.
current organizational news
SoSe2017 presentation papers (password-protected)
practical course script, Fortran script, example programs, Fortran introductory exercises, BLAS at netlib.org, LAPACK at netlib.org, with parameter list specifications for both BLAS and LAPACK.