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 Electron Density, the transient Electronic Flux Density and Its Divergence (also called Current Density), and the 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.

Table of Contents:

• Introduction
• How to Read the QC Output
• How to Prepare All Subsequent Calculations
• How to Compare CI States
• Electron Density
• Electronic Flux Density and Its Divergence
• Electronic Dipole Moment

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.