The TheoDORE (Theoretical Density, Orbital Relaxation and Exciton analysis) package is a 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, Patrick Kimber
TheoDORE is distributed under the GNU General Public License 3.0 (see LICENSE.txt).
Main citation for TheoDORE: F. Plasser, "TheoDORE: A toolbox for a detailed and automated analysis of electronic excited state computations", J. Chem. Phys., (2020), 152, 084108. More literature, regarding the individual implemented methods, is given in the header file when calling TheoDORE.
For user support, please use the forum.
For bugs / feature requests, please use the issues page.
- You can obtain the newest TheoDORE release from github releases.
- Alternatively, to get the current development version of the code and test suite, run
git clone --recursive https://github.com/felixplasser/theodore-qc.git git clone https://github.com/felixplasser/theodore-test.git
- To run TheoDORE, setup
PATHandPYTHONPATHas explained in the installation instructions.
A detailed description of the usage is given here.
- As opposed to earlier versions, TheoDORE 3 is activated with a central driver script
theodore. - To get a list of all implemented options simply type
theodore -h
- For input generation
theodore theoinp
- Analysis of transition density matrices
theodore analyze_tden
Libraries distributed along with TheoDORE are listed below.
TheoDORE uses the cclib library 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. Citation for cclib: N. M. O'Boyle, A. L. Tenderholt, K. M. Langner, J. Comput. Chem. (2008), 29, 839.
TheoDORE uses periodictable in connection with cclib.
TheoDORE uses colt for its commandline interface. colt is distributed under the Apache License 2.0.
Optional libraries that can be interfaced with TheoDORE
TheoDORE uses Open Babel for reading chemical structure files. Open Babel is distributed under a GPL license. Install Open Babel if you want to use this functionality. Citation 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.
TheoDORE uses ORBKIT 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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