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Extension library for internal quantum-chemical calculations, provides GW-BSE modules and support for exciton dynamics.
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README.md

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Installation instructions and developer information can be found here

For other questions, we provide an email list:

google group

and a slack channel:

Slack

At the moment we are also working on a manual:

Manual

The development of VOTCA is mainly funded by academic research grants. If you use this package, please cite the VOTCA papers:

  • Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP Jens Wehner, Lothar Brombacher, Joshua Brown, Christoph Junghans, Onur Caylak, Yuriy Khalak, Pranav Madhikar, Gianluca Tirimbo, Björn Baumeier J. Chem. Theory Comput. 14, 6353 (2018).

  • Microscopic simulations of charge transport in disordered organic semiconductors V. Ruehle, A. Lukyanov, F. May, M. Schrader, T. Vehoff, J. Kirkpatrick, B. Baumeier and D. Andrienko J. Chem. Theo. Comp. 7, 3335-3345 (2011)

  • Versatile Object-oriented Toolkit for Coarse-graining Applications, V.Ruehle, C. Junghans, A. Lukyanov, K. Kremer, D. Andrienko, J. Chem. Theo. Comp. 5 (12), 3211 (2009)

In case of questions, please post them in the google discussion group for votca at http://groups.google.com/group/votca-xtp

You can contact the VOTCA Development Team at devs@votca.org.

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