TheoDORE

A package for Theoretical Density, Orbital Relaxation and Exciton analysis

TheoDORE automatically prints out a list of references based on the input options provided. These references can be used as suggested citations and for further reading. See also the list below for a number of papers discussing the major features implemented in the TheoDORE package.

A quick, more informal, overview may be gained by considering the blog posts at the bottom.

Papers

General TheoDORE reference

F. Plasser
TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations
J. Chem. Phys. 2020, 152, 084108.

Publications by TheoDORE / libwfa developers

Transition density matrix analysis and computation of charge transfer numbers.
Plasser, F.; Lischka, H.
Analysis of excitonic and charge transfer interactions from quantum chemical calculations
J. Chem. Theo. Comp. 2012, 8, 2777.

Detailed discussion of one-particle (transition) density matrices going from the fundamentals to a wide range of applications.
Plasser, F.; Wormit, M.; Dreuw, A.
New tools for the systematic analysis and visualization of electronic excitations. Part I: Formalism
J. Chem. Phys. 2014, 141, 024106.

Collection of a number of example describing the functionality of the above tools. Analysis of orbital relaxation effects.
Plasser, F.; Bäppler, S. A.; Wormit, M.; Dreuw, A.
New tools for the systematic analysis and visualization of electronic excitations. Part II: Applications
J. Chem. Phys. 2014, 141, 024107.

Discussion of exciton wavefunctions. Computation of the exciton size.
Bäppler, S. A.; Plasser, F.; Wormit, M.; Dreuw, A.
Exciton analysis of many-body wavefunctions: Bridging the gap between solid-state physics and quantum chemistry
Phys. Rev. A 2014, 90, 052521.

Introduction of additional wavefunction descriptors. Discussion of correlation effects.
Plasser, F.; Thomitzni, B.; Bäppler, S. A.; Wenzel, J.; Rehn, D. R.; Wormit, M.; Dreuw, A.
Statistical analyis of Electronic Excitation Processes: Spatial Location, Compactness, Charge Transfer, and Electron-Hole Correlation
J. Comp. Chem. 2015, 36, 1609.

Applications to TDDFT.
Mewes, S. A.; Plasser, F.; Dreuw, A.
Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters
J. Chem. Phys. 2015, 143, 171101.

Analysis of the NTO eigenvalue spectrum.
Plasser, F.
Entanglement Entropy of Electronic Excitations
J. Chem. Phys. 2016, 144, 194107.

Transition metal complexes.
S. Mai, F. Plasser, J. Dorn, M. Fumanal, C. Daniel, L. González
Quantitative wave function analysis for excited states of transition metal complexes
Coord. Chem. Rev. 2018, 161, 74.

Analysis of contributions to excitation energies.
P. Kimber, F. Plasser
Toward an understanding of electronic excitation energies beyond the molecular orbital picture
PCCP 2020, 22, 6058.

Additional publications

CT numbers and electron-hole correlation plots

Tretiak, S. and Mukamel, S. Chem. Rev. 2002, 102, 9. DOI: 10.1021/Cr0101252
Luzanov, A. and Zhikol, O. Int. J. Quantum Chem. 2010, 110, 902. DOI: 10.1002/Qua.22041

Natural transition orbitals

Luzanov, A. Theoretical and Experimental Chemistry 1976, 10, 354. DOI: 10.1007/BF00526670
Martin, R. J. Chem. Phys. 2003, 118, 4775. DOI: 10.1063/1.1558471
Mayer, I. Chem. Phys. Lett. 2007, 437, 284. DOI: 10.1016/j.cplett.2007.03.094

Attachment/detachment densities

Head-Gordon, M. et al. J. Phys. Chem. 1995, 99, 14261. DOI: 10.1021/j100039a012

Blog posts

19 May 2016 - Entanglement Entropy of Electronic Excitations
22 Dec 2015 - Conjugated Polymers
07 Jul 2015 - Correlation
28 Nov 2014 - Exciton sizes
31 Jul 2014 - gmolden - exporting densities
20 Jul 2014 - Orbital relaxation - the natural difference orbitals
12 Jul 2014 - Analysis and visualization of excited states
22 Jun 2012 - Excitons and charge transfer states
20 Oct 2009 - Density
16 Nov 2009 - Density (2)