.. image:: orbkit.png :height: 200 px :width: 200 px :alt: ORBKIT Logo :align: right ORBKIT ====== ORBKIT is a parallel Python program package for post-processing wave function data from output files of quantum chemical programs. :ORBKIT: Copyright (C) 2018, Gunter Hermann, Vincent Pohl, Lukas Eugen Marsoner Steinkasserer, Axel Schild, and Jean Christophe Tremblay. :Website: https://github.com/orbkit/orbkit The computational capabilities of ORBKIT range from grid-based quantities, e.g., molecular orbitals or electron density, to non grid-based quantities for instance Mulliken population charges or analytical overlap integrals between molecular orbitals. There are several options and features to control the respective calculations like grid types and parameters. The required data can be extracted from MOLPRO_ (Molden File Format), TURBOMOLE_ (AOMix file format), GAMESS-US_, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian_ (.log File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided. A complete list of all input and output formats as well as quantities and features of ORBKIT is given in :doc:`./general`. This documentation should serve as an overview of how to operate ORBKIT as a standalone program and how to use it in your own Python programs. The latter is facilitated by its modular design. For a quick introduction to ORBKIT, see the :doc:`./quick` or stick to the example files in the ORBKIT program packet. Tutorials for the calculation of grid-based and non grid-based quantities are given in section :doc:`./gridbased/index` and :doc:`./nongridbased/index`. Supplementary, a detailed description of the existing options, main variables, and functions is given in :doc:`./refs/index`. Finally, some additional applications of ORBKIT are presented in :doc:`./adtutorials/index`. **NEW:** :ref:`detCI\@ORBKIT` extends ORBKIT's functionality to multi-determinantal wave functions. Distribution ------------ The source code and multiple example files of ORBKIT can be freely downloaded from the web page :Website: https://github.com/orbkit/orbkit For installation instructions, please check :doc:`./install`. Contact ------- The ORBKIT support team, Axel, Lukas, Gunter, and Vincent, welcomes every new user and will be available to answer your questions. For any change requests, do not hesitate to contact the ORBKIT support team via https://github.com/orbkit/orbkit/issues Citation -------- If you use ORBKIT in your work, please cite: Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, and Axel Schild, `"ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data" `_, *J. Comput. Chem.* **2016**, *37*, 1511-1520. If you use detCI\@ORBKIT in your work, please additionally cite: 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 `_. .. note:: The paper is also freely available on arXiv: * `ORBKIT `_ * `detCI\@ORBKIT_I `_ * `detCI\@ORBKIT_II `_ BibTex (:download:`orbkit.bib`): .. literalinclude:: orbkit.bib Contents: --------- .. toctree:: :maxdepth: 2 install general quick gridbased/index nongridbased/index adtutorials/index detci/index refs/index literature/literature licence impressum Indices and tables ------------------ * :ref:`genindex` * :ref:`modindex` * :ref:`search` .. _MOLPRO: https://www.molpro.net/ .. _TURBOMOLE: http://www.turbomole.com/ .. _Gamess-US: http://www.msg.chem.iastate.edu/gamess/ .. _Gaussian: http://www.gaussian.com/ .. _ZIBAmira: http://amira.zib.de/