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File Date Author Commit
 bin 2021-10-05 Felix Plasser (lin) Felix Plasser (lin) [d1aced] activate es2es for COLT
 doc 2022-08-31 Felix Plasser (lin) Felix Plasser (lin) [822b8a] clean up doc
 external 2022-08-30 Felix Plasser (lin) Felix Plasser (lin) [e6a725] fix for cclib
 theodore 2022-08-30 Felix Plasser (lin) Felix Plasser (lin) [948a73] add normalization for spectrum.py
 .gitattributes 2021-04-15 Felix Plasser Felix Plasser [190142] Update .gitattributes
 .gitignore 2021-04-15 Felix Plasser (lin) Felix Plasser (lin) [2e6f11] Crude version of diff is running
 .gitmodules 2022-08-30 Felix Plasser (lin) Felix Plasser (lin) [8bed6d] update external submodules
 COPYRIGHT.txt 2018-05-03 Felix Plasser Felix Plasser [5c1554] Update info files for 1.7.1 release
 Doxyfile 2014-11-03 Felix (cc8) Felix (cc8) [bd99e9] adapt documentation for doxygen
 LICENSE.txt 2014-11-03 Felix (cc8) Felix (cc8) [b4bd0e] License
 README.rst 2022-08-31 Felix Plasser (lin) Felix Plasser (lin) [822b8a] clean up doc
 make_distrib.bash 2021-12-21 Felix Plasser (lin) Felix Plasser (lin) [27a76a] minor
 push_docs.bash 2022-08-31 Felix Plasser (lin) Felix Plasser (lin) [822b8a] clean up doc
 pyinstall.bash 2016-05-19 Felix Plasser Felix Plasser [3faaa3] entanglement entropy + minor changes
 setpaths.bash 2019-04-08 Felix Plasser Felix Plasser [9854ef] adjust setpaths scripts
 setpaths.csh 2019-04-08 Felix Plasser Felix Plasser [9854ef] adjust setpaths scripts
 setup.py 2021-12-21 Felix Plasser (lin) Felix Plasser (lin) [a9dd2f] update setup script
 cclib 2019-05-07 Felix Plasser Felix Plasser [6da090] adjust the remaining files for python3, #60
 colt 2021-05-19 Felix Plasser Felix Plasser [747d30] add colt as submodule, #9
 orbkit 2019-05-07 Felix Plasser Felix Plasser [6da090] adjust the remaining files for python3, #60
 periodictable 2022-08-30 Felix Plasser (lin) Felix Plasser (lin) [8bed6d] update external submodules

Read Me

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.

./doc/source/_static/theodore.png

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/theo-test.git

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.

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