theodore
Release 2.5.0

Theoretical Density, Orbital Relaxation and Exciton analysis

Keywords: theodore, electronic-structure, quantum-chemistry, wavefunction-visualisation
License: GPL-3.0
Install: pip install theodore==2.5.0

Documentation

The TheoDORE (Theoretical Density, Orbital Relaxation and Exciton analysis) package is a general purpose program suite for the analysis of excited states obtained from quantum chemical excited state calculations.

Author: Felix Plasser
Contributors: Ljiljana Stojanovic, Gunter Hermann, Sebastian Mai, Maximilian F.S.J. Menger

TheoDORE is distributed under the GNU General Public License 3.0 (see LICENSE.txt).

For more information, go to http://theodore-qc.sourceforge.net/. Please use the discussion forum at https://sourceforge.net/p/theodore-qc/discussion if you have any question.

TheoDORE uses the cclib library (http://cclib.github.io) for some of its file parsing work.
cclib is distributed under a BSD 3-Clause License, see cclib/LICENSE .
Copyright (c) 2017, the cclib development team.
cclib is contained as part of this distribution.
Citation for cclib:
N. M. O'Boyle, A. L. Tenderholt, K. M. Langner, J. Comput. Chem. (2008), 29, 839.

TheoDORE uses Open Babel (http://openbabel.org/) for reading chemical structure files.
Open Babel is distributed under a GPL license. Install Open Babel if you want to use this functionality.
Citations for Open Babel:
- N. M. O'Boyle, M. Banck, C. A. James, C. Morley, T. Vandermeersch, and G. R. Hutchison, J. Cheminf. (2011), 3, 33.
- The Open Babel Package, version 2.3.1 http://openbabel.org

TheoDORE uses ORBKIT (http://orbkit.github.io/) for visualization of orbitals and densities.
ORBKIT is distributed under an LGPL license. Install orbkit if you want to use this functionality.
Citation for ORBKIT:
G. Hermann, V. Pohl, J. C. Tremblay, B. Paulus, H.-C. Hege, A. Schild, J. Comput. Chem. (2016), 37, 1511.

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Dependencies: 3
Dependent packages: 0
Dependent repositories: 0
Total releases: 10
Latest release: Jul 14, 2021
First release: Apr 26, 2021
Stars: 26
Forks: 7
Watchers: 4
Contributors: 4
Repository size: 26.2 MB
SourceRank: 9