.. image:: detci_orbkit.png :height: 200 px :width: 200 px :alt: detCI@ORBKIT Logo :align: right .. _`detCI\@ORBKIT`: detCI\@ORBKIT ============= detCI\@ORBKIT is an extension of ORBKIT for post-processing **multi-determinantal** wave function data from the output of quantum chemical calculations. Our procedure, allows to apply different one-electron operators to Configuration Interaction (CI) wave functions. The main scope of this procedure is to analyze and visualize correlated electron dynamics by interpreting several fundamental one-electron quantities, such as the :ref:`detCI:Electron Density`, the transient :ref:`detCI:Electronic Flux Density` (also called Current Density), and the :ref:`detCI:Electronic Dipole Moment`. For the theoretical background, details on the implementation, and the robustness of these quantities, see Vincent Pohl, Gunter Hermann, and Jean Christophe Tremblay, `"An Open-Source Framework for Analyzing N-Electron Dynamics. I. Multideterminantal Wave Functions" `_, *J. Comput. Chem.* **2017**, *38*, 1515-1527. Vincent Pohl, Gunter Hermann, and Jean Christophe Tremblay, `"An Open-Source Framework for Analyzing N-Electron Dynamics. II. Hybrid Density Functional Theory/Configuration Interaction Methodology" `_, *J. Comput. Chem.* **2017**, `DOI:10.1002/jcc.24896 `_. Please cite this publication, if you use detCI\@ORBKIT in your work. We provide well documented example files for both model systems described in this publication in the `examples folder`__. The procedure of how to operate detCI\@ORBKIT is described in detail in the following chapters. __ https://github.com/orbkit/orbkit/tree/cython/examples/detci **Table of Contents:** .. toctree:: :maxdepth: 4 detci .. hint:: The paper is also freely available on arXiv: `detCI\@ORBKIT_I `_ and `detCI\@ORBKIT_II `_. .. note:: This section is under construction. If you have any questions, do not hesitate to contact us.