TheoDORE
Welcome to the TheoDORE 3 documentation!
Contents:
If you have any questions, write to the discussion forum, post an issue on github or send me an email to f.plasser(at)lboro.ac.uk.
TheoDORE
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.
Documentation
For bugs / feature requests, please use the issues page.
Installation
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.
Usage
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
External libraries
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.
Disclaimer
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS “AS IS” AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.