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ORBKIT

ORBKIT is a parallel Python program package for post-processing wave function data from output files of quantum chemical programs.

ORBKIT:Copyright (C) 2017, 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 General Aspects.

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 Quick Start Guide 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 Grid-Based Calculation and Non Grid-Based Calculation. Supplementary, a detailed description of the existing options, main variables, and functions is given in ORBKIT References. Finally, some additional applications of ORBKIT are presented in Advanced Tutorials.

Refactoring : A major refactoring of the code has recently been undertaken. The most importand changes include:

  • Reorganization of AO and MO data into dedicated classes (see Central Variables).
  • Refactoring of readers which amongst other remove sthe need to specify the itype of a file and allows to read data from compressed (.tar, .tar.gz, tar.bz2) files.
  • The QCinfo class now has a save and read function which allows to save QCinfo instances to file restart from files directly.

NEW: 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 Installation Instructions.

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:

BibTex (orbkit.bib):

@article {orbkit,
  author = {Hermann, Gunter and Pohl, Vincent and Tremblay, Jean Christophe and Paulus, Beate and Hege, Hans-Christian and Schild, Axel},
  title = {ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction data},
  journal = {J. Comput. Chem.},
  journalfull = {Journal of Computational Chemistry},
  volume = {37},
  number = {16},
  issn = {1096-987X},
  url = {http://dx.doi.org/10.1002/jcc.24358},
  doi = {10.1002/jcc.24358},
  pages = {1511--1520},
  keywords = {quantum chemical calculation, electronic structure, molecular visualization, electron density, grid representation of one-electron quantities, molecular orbital ordering},
  year = {2016}
}

@article{detCIorbkit_I,
  author = {Vincent Pohl and Gunter Hermann and Jean Christophe Tremblay},
  title = {An open-source framework for analyzing $N$-electron dynamics. I. Multideterminantal wave functions}
  journal = {J. Comput. Chem.},
  journalfull = {Journal of Computational Chemistry},
  volume = {38},
  number = {17},
  issn = {1096-987X},
  url = {https://doi.org/10.1002/jcc.24792},
  doi = {10.1002/jcc.24792},
  pages = {1515--1527},
  keywords = {correlated electron dynamics, Slater-Condon rules, multideterminantal wave function, electronic flux density, electron density, electronic difference density, electronic current density},
  year = {2017}
}

@article{detCIorbkit_II,
  author = {Hermann, Gunter and Pohl, Vincent and Tremblay, Jean Christophe},
  title = {An open-source framework for analyzing $N$-electron dynamics. II. Hybrid density functional theory/configuration interaction methodology},
  journal = {J. Comput. Chem.},
  journalfull = {Journal of Computational Chemistry},
  issn = {1096-987X},
  url = {http://dx.doi.org/10.1002/jcc.24896},
  doi = {10.1002/jcc.24896},
  keywords = {correlated electron dynamics, time-dependent density functional theory, electronic flux density, electron density, electronic current density},
  year = {2017}
}

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