What is CT8K?

CT8K is an open-source quantum chemistry program, initally developed by C. Gerald Knizia during the course of his diploma thesis to test a specific theory. Now the ultimate goal of this program is to (someday) provide free, open and easy to use means of doing quantum chemical calculations for interested amateurs in this field, and maybe also for researchers.

CT8K is not yet "full featured"--in fact, in its current shape it can hardly be regarded useful for practical applications. However, as time passes and the development proceeds this is likely to change. What CT8K can currently do (for details see "Features" page):

  • Hartree-Fock calculations
  • Correlation calculations: MP2, CEPA(0), CISD
  • Evaluation of observables
What it currenlty can't do:
  • Take into account molecule symmetry (point groups, space groups)
  • Calculate analytical gradients (required for geometry optimizations)
  • Open-shell or multi-reference calculations (MCSCF or anything building on that). This situation might change in the future, especially the open-shell part.

CT8K itself is can either be built as a stand-alone command line program or as a Python module. But due to this python interface it can easily be brought to live (see the Examples)